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2-Morpholino-4-oxo-4,5-dihydro-thio-phene-3-carbonitrile.

ABSTRACT: The title compound, C(9)H(10)N(2)O(2)S, was obtained from the treatment of ethyl 4-cyano-3-hydr-oxy-5-morpholinothio-phene-2-carboxyl-ate with concentrated HCl. The mean plane of the essentially planar dihydro-thio-phene ring is almost orthogonal to the mirror plane of the N-morpholine substituent, making a dihedral angle of 87.2 (2)°.

SUBMITTER: Zhu J

PROVIDER: S-EPMC2970977 | biostudies-literature |

REPOSITORIES: biostudies-literature

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3,8-Dimethyl-4-oxo-3,4-dihydro-quinazoline-6-carbonitrile.

Project description:In the title compound, C(11)H(9)N(3)O, the quinazoline unit is almost planar, with a mean deviation of 0.006?(1)?Å from the least-squares plane defined by the ten constituent atoms. In the crystal, mol-ecules are linked by weak C-H?N hydrogen bonds.

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Project description:In the title mol-ecule, C(16)H(14)O(4)S, the dihydro-cyclo-penta-thio-phenone ring system is almost planar, with an r.m.s. deviation of 0.060?Å from the best fit plane through all nine non-H atoms. The cyclo-penta-none ring adopts a severely flattened envelope conformation with the C atom carrying the OH and ethylcarboxylate substituents at the flap. This atom lies only 0.185?(3)?Å from the plane through the other four C atoms. The phenyl substituent is inclined at 43.37?(5)° to the dihydro-cyclo-penta-thio-phenone mean plane. In the crystal, mol-ecules are linked by pairs of O-H?O hydrogen bonds, forming inversion dimers with R(2) (2)(10) ring motifs. Weak C-H?O hydrogen bonds also link mol-ecules into chains along c, while an approximately orthogonal set of C-H?O contacts form chains along b, resulting in layers lying parallel to (100). Inversion dimers also form through weaker R(2) (2)(12) C-H?S contacts, which combine with C-H?O contacts to form stacks along b.

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Project description:In the title compound, C(21)H(16)N(2)O(3)S, the central quinazolin-4-one ring is planar (r.m.s. deviation = 0.037?Å). The N-bound benzene and thio-phenyl rings are almost perpendicular to the central plane [dihedral angles = 82.22?(5) and 77.05?(13)°, respectively]. Mol-ecules are connected into a three-dimensional array by C-H?O inter-actions involving both carbonyl O atoms. The thio-phene ring is disordered over two positions, which are approximately parallel and oppositely orientated. The major component refined to a site-occupancy factor of 0.6555?(17).

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2-Amino-7-oxo-4,5,6,7-tetra-hydro-1-benzothio-phene-3-carbonitrile.

Project description:In the title compound, C(9)H(8)N(2)OS, the benzothio-phene ring is substituted with amino, oxo and carbonitrile groups. The thio-phene ring is essentially planar (r.m.s. deviation = 0.0003?Å), while the cyclo-hexene ring is in a half-chair conformation. In the crystal, N-H?O hydrogen bonds generate chains of mol-ecules in a zigzag pattern along the b axis. Pairs of N-H?N hydrogen bonds form centrosymmetric head-to-head dimers about inversion centres, corresponding to an R(2) (2)(12) graph-set motif. In addition, rather weak N-H?S inter-actions are also present in the structure and the supra-molecular assembly is further consolidated by ?-? stacking inter-actions between the benzothio-phene rings, disposed at a distance of 3.742?(3)?Å.

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Ethyl 2-amino-4,5-dimethyl-thio-phene-3-carboxyl-ate.

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Project description:The title compound, C(15)H(13)N(3)O(2)S, was synthesized by the reaction of 2-amino-5,6,7,8-tetra-hydro-4H-cyclo-hepta-[b]thio-phene-3-carbonitrile and o-fluoro-nitro-benzene. The dihedral angle between the thio-phene and nitro-phenyl rings is 75.15?(2)°. In the crystal, inter-molecular N-H?N and C-H?O inter-actions lead to the formation of a supra-molecular chain extending along the c-axis direction.

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3-(4-Fluoro-phen-yl)-2-(2-naphth-yloxy)-4-oxo-5-phenyl-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Project description:The title compound, C(29)H(17)FN(4)O(2), may be used as a new precursor for obtaining bioactive mol-ecules. There are two crystallographically independent mol-ecules in the asymmetric unit. The phenyl ring, 4-fluoro-phenyl ring and 2-naphth-yloxy ring are twisted with respect to the pyrrolopyrimidine ring by 52.30 (11)/49.05 (11), 80.94 (10)/88.36 (10) and 60.58 (7)/83.76 (7)°, respectively. The crystal packing is stabilized by weak C-H⋯N hydrogen bonds.

| S-EPMC2970989 | biostudies-literature

4,5-Dihydro-cyclo-penta-[b]thio-phen-6-one.

Project description:The title compound, C(7)H(6)OS, crystallizes with two similar mol-ecules, 1 and 2, in the asymmetric unit. Both mol-ecules are essentially planar with r.m.s. deviations of 0.0193 and 0.0107?Å for the planes through the nine non-H atoms of mol-ecules 1 and 2, respectively. The thio-phene and 4,5-dihydro-cyclo-penta-dienone rings are inclined at 2.40?(13)° in 1 and 0.64?(13)° in 2. In the crystal structure ?-? [3.6542?(17)?Å] and C-H?? contacts stack the mol-ecules into columns in an inverse fashion along the b axis. An extensive series of C-H?O hydrogen bonds links the columns, generating an extended network structure.

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Project description:In the title compound, C(9)H(12)N(4)O, the piperidine ring adopts a chair conformation and makes a dihedral angle of 42.49 (11)° with the approximately planar pyrazole moiety [maximum deviation = 0.038 (2) Å]. In the crystal, N-H⋯O and N-H⋯N hydrogen bonds and a weak C-H⋯O inter-action link the mol-ecules into sheets lying parallel to (110).

| S-EPMC3238968 | biostudies-literature

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