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

ABSTRACT: 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.

SUBMITTER: Yang J

PROVIDER: S-EPMC3344014 | biostudies-literature | 2012 Apr

REPOSITORIES: biostudies-literature

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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.

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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.

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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)°.

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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.

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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.

Project description: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).

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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.

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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.

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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

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.

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6-{[(Benz-yloxy)carbon-yl]-oxy}-2-methyl-hexa-hydro-pyrano[3,2-d][1,3]dioxin-7,8-diyl bis-(chloro-acetate).

Project description:The asymmetric unit of the title compound, C(20)H(22)O(10)Cl(2), consists of a 6-{[(benz-yloxy)carbon-yl]-oxy}group and two chloro-acetate groups bonded to a 2-methyl-hexa-hydro-pyrano[3,2-d][1,3]dioxin group at the carbon 1,2 and 3 positions, respectively, of a pyrano ring fused to a dioxin ring. The dihedral angle between the mean planes of the dioxin and benzyl rings is 42.2 (2)°. An extensive array of weak inter-molecular C-H⋯O hydrogen bonds links the mol-ecules into chains along [011]. Additional weak inter-molecular C-H⋯π inter-actions occur between C-H atoms of the dioxin and benzyl rings and a nearby benzene ring. A MOPAC geometry optimization calculation in vacuo revealed that the dihedral angle between the mean planes of the dioxin and benzyl rings increased by 24.42 to 66.64°, suggesting that the weak inter-molecular hydrogen-bonding inter-actions, in coord-ination with weak C-H⋯π inter-actions, influence the geometry of the resultant crystalline species and help to stabilize the crystal packing.

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