ethyl 1-(6-ethyl-8-methyl-benzo[b][1,4]benzothiazepin-3-yl)carbonylpiperidine-4-carboxylate

Systemtic Name: ethyl 1-(6-ethyl-8-methyl-benzo[b][1,4]benzothiazepin-3-yl)carbonylpiperidine-4-carboxylate Openeye Name: ethyl 1-(6-ethyl-8-methyl-benzo[b][1,4]benzothiazepine-3-carbonyl)piperidine-4-carboxylate CAS Name: 1-[(6-ethyl-8-methyl-3-benzo[b][1,4]benzothiazepinyl)-oxomethyl]-4-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-(6-ethyl-8-methylbenzo[b][1,4]benzothiazepine-3-carbonyl)piperidine-4-carboxylate Traditional Name: 1-(6-ethyl-8-methyl-benzo[b][1,4]benzothiazepine-3-carbonyl)isonipecotic acid ethyl ester Formula: C25H28N2O3S MolecularWeight: 436.56642

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=NC2=C(C=CC(=C2)C(=O)N3CCC(CC3)C(=O)OCC)SC4=C1C=C(C=C4)C

Isomeric SMILES

CCC1=NC2=C(C=CC(=C2)C(=O)N3CCC(CC3)C(=O)OCC)SC4=C1C=C(C=C4)C

InChI

InChI=1S/C25H28N2O3S/c1-4-20-19-14-16(3)6-8-22(19)31-23-9-7-18(15-21(23)26-20)24(28)27-12-10-17(11-13-27)25(29)30-5-2/h6-9,14-15,17H,4-5,10-13H2,1-3H3