[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxidanylidene-ethyl] 3-pyrrol-1-ylbenzoate

Systemtic Name: [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxidanylidene-ethyl] 3-pyrrol-1-ylbenzoate Openeye Name: [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxo-ethyl] 3-pyrrol-1-ylbenzoate CAS Name: 3-(1-pyrrolyl)benzoic acid [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-pyrrol-1-ylbenzoate Traditional Name: 3-pyrrol-1-ylbenzoic acid [2-keto-2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethyl] ester Formula: C23H22N2O3S MolecularWeight: 406.49738

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(C2=CC=CC=C2S1)C(=O)COC(=O)C3=CC(=CC=C3)N4C=CC=C4

Isomeric SMILES

CC1CCN(C2=CC=CC=C2S1)C(=O)COC(=O)C3=CC(=CC=C3)N4C=CC=C4

InChI

InChI=1S/C23H22N2O3S/c1-17-11-14-25(20-9-2-3-10-21(20)29-17)22(26)16-28-23(27)18-7-6-8-19(15-18)24-12-4-5-13-24/h2-10,12-13,15,17H,11,14,16H2,1H3