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

Systemtic Name: [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxidanylidene-ethyl] 4-(acetamidomethyl)benzoate Openeye Name: [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxo-ethyl] 4-(acetamidomethyl)benzoate CAS Name: 4-(acetamidomethyl)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] 4-(acetamidomethyl)benzoate Traditional Name: 4-(acetamidomethyl)benzoic acid [2-keto-2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethyl] ester Formula: C22H24N2O4S MolecularWeight: 412.50196

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(C2=CC=CC=C2S1)C(=O)COC(=O)C3=CC=C(C=C3)CNC(=O)C

Isomeric SMILES

CC1CCN(C2=CC=CC=C2S1)C(=O)COC(=O)C3=CC=C(C=C3)CNC(=O)C

InChI

InChI=1S/C22H24N2O4S/c1-15-11-12-24(19-5-3-4-6-20(19)29-15)21(26)14-28-22(27)18-9-7-17(8-10-18)13-23-16(2)25/h3-10,15H,11-14H2,1-2H3,(H,23,25)