methyl 4-[2-[(4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)carbonylamino]ethyl]benzoate

Systemtic Name: methyl 4-[2-[(4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)carbonylamino]ethyl]benzoate Openeye Name: methyl 4-[2-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]ethyl]benzoate CAS Name: 4-[2-[[oxo-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)methyl]amino]ethyl]benzoic acid methyl ester IUPAC Name: methyl 4-[2-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]ethyl]benzoate Traditional Name: 4-[2-[(4-keto-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]ethyl]benzoic acid methyl ester Formula: C20H20N2O4S MolecularWeight: 384.4488

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CCNC(=O)C2=CC3=C(C=C2)SCCC(=O)N3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CCNC(=O)C2=CC3=C(C=C2)SCCC(=O)N3

InChI

InChI=1S/C20H20N2O4S/c1-26-20(25)14-4-2-13(3-5-14)8-10-21-19(24)15-6-7-17-16(12-15)22-18(23)9-11-27-17/h2-7,12H,8-11H2,1H3,(H,21,24)(H,22,23)