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

Systemtic Name: butyl 4-[(4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)carbonylamino]benzoate Openeye Name: butyl 4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate CAS Name: 4-[[oxo-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)methyl]amino]benzoic acid butyl ester IUPAC Name: butyl 4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate Traditional Name: 4-[(4-keto-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoic acid butyl ester Formula: C21H22N2O4S MolecularWeight: 398.47538

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC3=C(C=C2)SCCC(=O)N3

Isomeric SMILES

CCCCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC3=C(C=C2)SCCC(=O)N3

InChI

InChI=1S/C21H22N2O4S/c1-2-3-11-27-21(26)14-4-7-16(8-5-14)22-20(25)15-6-9-18-17(13-15)23-19(24)10-12-28-18/h4-9,13H,2-3,10-12H2,1H3,(H,22,25)(H,23,24)