ethyl 5-(4-ethoxycarbonylpiperazin-1-yl)-3-phenyl-7-phenylazanyl-1,4-thiazepine-6-carboxylate

Systemtic Name: ethyl 5-(4-ethoxycarbonylpiperazin-1-yl)-3-phenyl-7-phenylazanyl-1,4-thiazepine-6-carboxylate Openeye Name: ethyl 7-anilino-5-(4-ethoxycarbonylpiperazin-1-yl)-3-phenyl-1,4-thiazepine-6-carboxylate CAS Name: 7-anilino-5-(4-ethoxycarbonyl-1-piperazinyl)-3-phenyl-1,4-thiazepine-6-carboxylic acid ethyl ester IUPAC Name: ethyl 7-anilino-5-(4-ethoxycarbonylpiperazin-1-yl)-3-phenyl-1,4-thiazepine-6-carboxylate Traditional Name: 7-anilino-5-(4-carbethoxypiperazino)-3-phenyl-1,4-thiazepine-6-carboxylic acid ethyl ester Formula: C27H30N4O4S MolecularWeight: 506.6165

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC=C(N=C1N2CCN(CC2)C(=O)OCC)C3=CC=CC=C3)NC4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1=C(SC=C(N=C1N2CCN(CC2)C(=O)OCC)C3=CC=CC=C3)NC4=CC=CC=C4

InChI

InChI=1S/C27H30N4O4S/c1-3-34-26(32)23-24(30-15-17-31(18-16-30)27(33)35-4-2)29-22(20-11-7-5-8-12-20)19-36-25(23)28-21-13-9-6-10-14-21/h5-14,19,28H,3-4,15-18H2,1-2H3