ethyl 1-[6,11-bis(oxidanylidene)-5-(phenylmethyl)benzo[b][1,4]benzothiazepin-3-yl]carbonylpiperidine-3-carboxylate

Systemtic Name: ethyl 1-[6,11-bis(oxidanylidene)-5-(phenylmethyl)benzo[b][1,4]benzothiazepin-3-yl]carbonylpiperidine-3-carboxylate Openeye Name: ethyl 1-(5-benzyl-6,11-dioxo-benzo[b][1,4]benzothiazepine-3-carbonyl)piperidine-3-carboxylate CAS Name: 1-[[6,11-dioxo-5-(phenylmethyl)-3-benzo[b][1,4]benzothiazepinyl]-oxomethyl]-3-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-(5-benzyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carbonyl)piperidine-3-carboxylate Traditional Name: 1-(5-benzyl-6,11-diketo-benzo[b][1,4]benzothiazepine-3-carbonyl)nipecotic acid ethyl ester Formula: C29H28N2O5S MolecularWeight: 516.60802

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCCN(C1)C(=O)C2=CC3=C(C=C2)S(=O)C4=CC=CC=C4C(=O)N3CC5=CC=CC=C5

Isomeric SMILES

CCOC(=O)C1CCCN(C1)C(=O)C2=CC3=C(C=C2)S(=O)C4=CC=CC=C4C(=O)N3CC5=CC=CC=C5

InChI

InChI=1S/C29H28N2O5S/c1-2-36-29(34)22-11-8-16-30(19-22)27(32)21-14-15-26-24(17-21)31(18-20-9-4-3-5-10-20)28(33)23-12-6-7-13-25(23)37(26)35/h3-7,9-10,12-15,17,22H,2,8,11,16,18-19H2,1H3