[2-(1-cyclopropyl-2,5-dimethyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

Systemtic Name: [2-(1-cyclopropyl-2,5-dimethyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate Openeye Name: [2-(1-cyclopropyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate CAS Name: 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylic acid [2-(1-cyclopropyl-2,5-dimethyl-3-pyrrolyl)-2-oxoethyl] ester IUPAC Name: [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate Traditional Name: 4-keto-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylic acid [2-(1-cyclopropyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C21H22N2O4S MolecularWeight: 398.47538

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1C2CC2)C)C(=O)COC(=O)C3=CC4=C(C=C3)SCCC(=O)N4

Isomeric SMILES

CC1=CC(=C(N1C2CC2)C)C(=O)COC(=O)C3=CC4=C(C=C3)SCCC(=O)N4

InChI

InChI=1S/C21H22N2O4S/c1-12-9-16(13(2)23(12)15-4-5-15)18(24)11-27-21(26)14-3-6-19-17(10-14)22-20(25)7-8-28-19/h3,6,9-10,15H,4-5,7-8,11H2,1-2H3,(H,22,25)