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Ethyl 5-methyl-4-oxo-3-phenyl-2-propyl-amino-3,4-dihydro-thieno[2,3-d]pyrimidine-6-carboxyl-ate.

ABSTRACT: The title compound, C(19)H(21)N(3)O(3)S, was synthesized via the aza-Wittig reaction of functionalized imino-phospho-rane with phenyl isocyanate under mild conditions. In the mol-ecule, the fused thienopyrimidine ring system is essentially planar, with a maximum deviation of 0.072 (2) Å, and makes a dihedral angle of 60.11 (9)° with the phenyl ring. An intra-molecular C-H⋯O hydrogen bond is present. The crystal packing is stabilized by inter-molecular N-H⋯O and C-H⋯O hydrogen bonds.

SUBMITTER: Zheng AH

PROVIDER: S-EPMC2969942 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Ethyl 2-isopropyl-amino-5-methyl-4-oxo-3-phenyl-3,4-dihydro-thieno[2,3-d]pyrimidine-6-carboxyl-ate.

Project description:The title compound, C(19)H(21)N(3)O(3)S, was synthesized via an aza-Wittig reaction of a functionalized imino-phospho-rane with phenyl isocyanate under mild conditions. In the mol-ecule, the fused thienopyrimidine ring system makes a dihedral angle of 66.30?(11)° with the phenyl ring. An intra-molecular C-H?O hydrogen bond occurs. The terminal -OCH(2)CH(3) group is disordered over two sites with refined occupancies of 0.537?(13) and 0.463?(13). The crystal packing is stabilized by inter-molecular C-H?O and N-H?O hydrogen bonds.

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Propyl 3-oxo-2,3-dihydro-1,2-benzothia-zole-2-carboxyl-ate.

Project description:The title compound, C(11)H(11)NO(3)S, was synthesized by the reaction of benzo[d]isothia-zol-3(2H)-one with propyl carbono-chloridate in toluene. The benzoisothiazolone ring system is approximately planar with a maximum deviation from the mean plane of 0.0226 (14) Å for the N atom. Weak inter-molecular C-H⋯O hydrogen bonding occurs in the crystal structure.

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Ethyl 3-(4-fluoro-phen-yl)-6-methyl-4-oxo-2-(1-cyclohexylamino)-3,4-dihydro-furo[2,3-d]pyrimidine-5-carboxyl-ate.

Project description:In the crystal structure of the title compound, C(22)H(24)FN(3)O(4), the two fused rings of furo[2,3-d]pyrimidine form a dihedral angle of 0.88?(13)°. The attached benzene ring is twisted with respect to the heterocyclic pyrimidinone ring, making a dihedral angle of 75.07?(12)°. The cyclo-hexyl ring shows a distorted chair conformation. The mol-ecular structure is stabilized by intra-molecular C-H?O and C-H?N hydrogen-bonding inter-actions. The crystal packing is mainly stabilized by C-H?? hydrogen-bond inter-actions. Further stability is provided by C-F?? and C-O?? stacking inter-actions.

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Ethyl 3-oxo-2,3-dihydro-1,2-benzothia-zole-2-carboxyl-ate.

Project description:The title compound, C(10)H(9)NO(3)S, was synthesized by the reaction of benzo[d]isothia-zol-3(2H)-one with ethyl carbonochloridate in toluol. The benzisothia-zolone ring system is approximately planar, with a maximum deviation from the mean plane of 0.020?(1)?Å for the N atom.

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Ethyl 8-chloro-1-cyclo-propyl-6,7-difluoro-4-oxo-1,4-dihydro-quinoline-3-carboxyl-ate.

Project description:In the mol-ecule of the title compound, C(15)H(12)ClF(2)NO(3), the quinoline ring system is not planar, the dihedral angle between the pyridine and benzene rings being 3.55?(8)°. In the crystal, inter-molecular C-H?O hydrogen bonds link the mol-ecules into layers parallel to (101).

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Diethyl 2,3-dihydro-thieno[3,4-b]-1,4-dioxine-5,7-dicarboxyl-ate.

Project description:The title compound, C(12)H(14)O(6)S, is a dicarboxylic acid diethyl ester of 3,4-ethyl-enedioxy-thio-phene, which is a component of electrically conductive poly(3,4-ethyl-enedioxy-thio-phene) (PEDOT). The ethyl-ene group is disordered over two sites with occupancy factors 0.64 and 0.36. Both the carbonyl groups are coplanar with the thio-phene ring. The mol-ecules form centrosymmetric dimers with an R(2) (2)(12) coupling by inter-molecular C-H?O hydrogen bonds [3.333?(5)?Å] at the ethoxy-carbonyl groups. The dimer units are arranged to form a ribbon-like mol-ecular sheet.

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Ethyl 1-cyclo-propyl-6,7-difluoro-8-meth-oxy-4-oxo-1,4-dihydro-quinoline-3-carboxyl-ate.

Project description:In the title compound, C(16)H(15)F(2)NO(4), the dihedral angle between the three-membered ring and the quinoline ring system is 64.3?(3)°. In the crystal structure, inter-molecular C-H?O hydrogen bonds link the mol-ecules, forming a column running along [101].

| S-EPMC2959496 | biostudies-literature

Ethyl 7-chloro-1-cyclo-propyl-6-fluoro-8-nitro-4-oxo-1,4-dihydro-quinoline-3-carboxyl-ate.

Project description:In the title compound, C(15)H(12)ClFN(2)O(5), mol-ecules are packed in the crystal lattice in a parallel fashion sustained by various C-H⋯O [C⋯O = 3.065 (5)-3.537 (5) Å] and C-H⋯Cl [3.431 (5)-3.735 (4) Å] inter-actions.

| S-EPMC3414979 | biostudies-literature

Ethyl 5-oxo-2,3-diphenyl-cyclo-pentane-1-carboxyl-ate.

Project description:The title compound, C(20)H(20)O(3), was prepared by an acyl-oin-type condensation reaction in the presence of sodium sand and dry ether using ethyl cinnamate as the starting material. The C-O bond lengths for the carbonyl groups are 1.191?(2) and 1.198?(2)?Å, while the C-O bond in the ester group is 1.335?(2)?Å. The C-C bond lengths in the phenyl groups average 1.375?Å, while the C-C bonds in the cyclo-penta-none ring average 1.525?Å, indicating single C-C bonds in the latter.

| S-EPMC2979171 | biostudies-literature

Ethyl 2-(2-acetoxy-benzyl-idene)-7-methyl-3-oxo-5-phenyl-2,3-dihydro-5H-1,3-thia-zolo[3,2-a]pyrimidine-6-carboxyl-ate.

Project description:In the title mol-ecule, C(25)H(22)N(2)O(5)S, the atoms of the thia-zolopyrimidine ring system, with the exception of the phenyl-bearing C atom [deviation = 0.177?(2)?Å], are essentially planar [r.m.s deviation = 0.100?(2) °] and the mean plane of these atoms forms dihedral angles of 89.86?(10) and 7.97?(8)° with the phenyl and benzene rings, respectively. In the crystal, co-operative C-H?O and C-H?? inter-actions lead to a supra-molecular chain along the a axis. These chains are connected via ?-? inter-actions [centroid-centroid = 3.7523?(13)?Å].

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