Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1-(4,5,6,7-Tetra-hydro-thieno[3,2-c]pyridin-5-yl)-2-{4-[3-(trifluoro-meth-yl)phen-yl]piperazin-1-yl}ethanone.

ABSTRACT: In the title mol-ecule, C(20)H(22)F(3)N(3)OS, the piperazine ring has a chair conformation, and the N-C(=O)-C-N torsion angle is -59.42?(14)°. In the crystal, weak C-H?O and C-H?? inter-actions link the mol-ecules into layers parallel to (101).

SUBMITTER: Zhi S

PROVIDER: S-EPMC3344441 | biostudies-literature | 2012 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1-(4,5,6,7-Tetra-hydro-thieno[3,2-c]pyridin-5-yl)-2-{4-[3-(trifluoro-meth-yl)phen-yl]piperazin-1-yl}ethanone.

Zhi Shuang S Zheng Guo G Liu Ying Y Liu Deng-Ke DK

Acta crystallographica. Section E, Structure reports online 20120404 Pt 5

In the title mol-ecule, C(20)H(22)F(3)N(3)OS, the piperazine ring has a chair conformation, and the N-C(=O)-C-N torsion angle is -59.42 (14)°. In the crystal, weak C-H⋯O and C-H⋯π inter-actions link the mol-ecules into layers parallel to (101). ...[more]

PMID: 22590203

Similar Datasets

1-[4-(4-Nitro-phen-yl)piperazin-1-yl]-2-(4,5,6,7-tetra-hydro-thieno[3,2-c]pyridin-5-yl)ethanone.

Project description:The title compound, C(19)H(22)N(4)O(3)S, comprises a thienopyridine moiety which is characteristic for anti-platelet agents of the clopidogrel class of compounds. In the crystal, inversion dimers are formed through pairs of C-H?O inter-actions. The benzene ring plane and the nitro plane are almost coplanar, with a dihedral angle of 0.83?(2)°. The piperazine ring adopts a chair conformation.

| S-EPMC3009028 | biostudies-literature

2-[4-(4-Methylphenylsulfonyl)piperazin-1-yl]-1-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-yl)ethanone.

Project description:In the title thienopyridine derivative, C(20)H(25)N(3)O(3)S(2), the piperazine ring exhibits a chair conformation and the tetra-hydro-pyridine ring exhibits a half-chair conformation. The folded conformation of the mol-ecule is defined by the N-C-C-N torsion angle of -70.20?(2) °. Inter-molecular C-H?S and C-H?O hydrogen bonds help to establish the packing.

| S-EPMC3213574 | biostudies-literature

5-(2-Chloro-benz-yl)-4,5,6,7-tetra-hydro-thieno[3,2-c]pyridin-2-yl acetate.

Project description:In the title compound, C(16)H(16)ClNO(2)S, the benzene and thio-phene rings make a dihedral angle of 72.60?(4)°. In the crystal, weak C-H?O inter-actions are observed.

| S-EPMC3344014 | biostudies-literature

5-(2-Cyano-benz-yl)-4,5,6,7-tetra-hydro-thieno[3,2-c]pyridin-2-yl acetate.

Project description:In the title mol-ecule, C17H16N2O2S, the tetra-hydro-pyridine ring exhibits a half-chair conformation. The mean planes of the ester chain and benzene ring are twisted by 5.5?(1) and 81.32?(5)°, respectively, from the plane of thio-phene ring. In the crystal, weak C-H?O inter-actions link mol-ecules related by translation along [100] into chains.

| S-EPMC3648246 | biostudies-literature

2-Chloro-1-(4,5,6,7-tetrahydro-thieno[3,2-c]pyridin-5-yl)ethanone.

Project description:In the title compound, C(9)H(10)ClNOS, the dihedral angle between the planar thio-phene ring and 2-chloro-ethane moiety (r.m.s deviations of 0.003 and 0.015?Å, respectively) is 45.79?(6)°. The tetra-hydro-pyridine ring adopts a half-chair conformation. The crystal packing reveals inter-molecular C-H?O inter-actions.

| S-EPMC3011526 | biostudies-other

3-Bromo-propyl 2-(2-chloro-phen-yl)-2-(4,5,6,7-tetra-hydro-thieno[3,2-c]pyridin-5-yl)acetate.

Project description:In the crystal structure of the title compound, C(18)H(19)BrClNO(2)S, weak C-H?O inter-actions help to establish the packing.

| S-EPMC3050151 | biostudies-literature

Bis(2-amino-5-benzyl-3-eth-oxy-carbonyl-4,5,6,7-tetra-hydro-thieno[3,2-c]pyridin-5-ium) bis-(4-meth-oxy-phen-yl)di-phos-phon-ate.

Project description:The asymmetric unit of the title salt, 2C17H21N2O2S(+)·C14H14O7P2 (2-), contains half of a centrosymmetric bis-(4-meth-oxy-phen-yl)di-phospho-nate anion and one 2-amino-5-benzyl-3-eth-oxy-carbonyl-4,5,6,7-tetra-hydro-thieno[3,2-c]pyri-din-5-ium cation. In the anion, the O atoms of the di-phospho-nate group are disordered over two positions with equal occupancies. In the cation, the ethyl group is disordered over two orientations with a refined occupancy ratio of 0.753 (5):0.247 (5), and the tetra-hydro-pyridinium ring adopts a distorted half-chair conformation. In the crystal, the ions are linked by C-H⋯O, N-H⋯O and C-H⋯S hydrogen bonds into a three-dimensional network.

| S-EPMC3998403 | biostudies-literature

2-Chloro-ethyl 2-(2-chloro-phen-yl)-2-(4,5,6,7-tetrahydro-thieno[3,2-c]pyridin-5-yl)acetate.

Project description:The mol-ecular packing of the title compound, C(17)H(17)Cl(2)NO(2)S, is stabilized by weak C-H?O and C-H?Cl inter-actions. The ester chain is almost planar with a mean deviation of 0.0605?Å and makes dihedral angles of 71.60?(4) and 74.70?(8)° with the benzene ring and the thio-phene ring, respectively. The benzene and thio-phene rings make a dihedral angle of 84.22?(7)°.

| S-EPMC3011544 | biostudies-literature

2-(5-Bromo-pyridin-3-yl)-5-[3-(4,5,6,7-tetra-hydro-thieno[3,2-c]pyridine-5-ylsulfon-yl)thio-phen-2-yl]-1,3,4-oxa-diazole.

Project description:In the title compound, C(18)H(13)BrN(4)O(3)S(3), the tetra-hydro-pyridine ring adopts a half-chair conformation with the central methyl-ene-C atom of the NCH(2)CH(2) unit at the flap. The dihedral angles between the tetra-hydro-pyridine ring and the pyridine and two thio-phene rings are 69.34?(13) 5.66?(13) and 68.63?(13)°, respectively, while the dihedral angle between the 1,3,4-oxadiazole and tetra-hydro-pyridine rings is 54.76?(13)°. The mol-ecule is stabilized by an intra-molecular C-H?N inter-action. In the crystal, adjacent mol-ecules are connected via bifurcated C-H?(N,O) hydrogen bonds, forming a chain along the b axis.

| S-EPMC3201536 | biostudies-other

2-(Biphenyl-4-yl)-5-[3-(4,5,6,7-tetra-hydro-thieno[3,2-c]pyridine-5-ylsulfon-yl)thio-phen-2-yl]-1,3,4-oxa-diazole.

Project description:In the title mol-ecule, C(25)H(19)N(3)O(3)S(3), the tetra-hydro-pyridine ring adopts a half-chair conformation. The dihedral angle between the least-squares plane through the tetra-hydro-pyridine ring and two thio-phene and two benzene rings are 6.25?(9), 89.49?(9), 76.43?(9) and 84.93?(8)°, respectively, while the dihedral angle between the 1,3,4-oxadiazole and tetra-hydro-pyridine rings is 81.14?(9)°. In the crystal, adjacent mol-ecules are connected via weak C-H?N hydrogen bonds, forming a chain along the b axis.

| S-EPMC3201303 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data