[(2S)-1-[(4-ethoxyphenyl)amino]-1-oxidanylidene-propan-2-yl] 4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

Systemtic Name: [(2S)-1-[(4-ethoxyphenyl)amino]-1-oxidanylidene-propan-2-yl] 4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate Openeye Name: [(1S)-2-(4-ethoxyanilino)-1-methyl-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 [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 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 [(1S)-2-keto-1-methyl-2-(p-phenetidino)ethyl] ester Formula: C21H22N2O5S MolecularWeight: 414.47478

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)NC(=O)C(C)OC(=O)C2=CC3=C(C=C2)SCCC(=O)N3

Isomeric SMILES

CCOC1=CC=C(C=C1)NC(=O)[C@H](C)OC(=O)C2=CC3=C(C=C2)SCCC(=O)N3

InChI

InChI=1S/C21H22N2O5S/c1-3-27-16-7-5-15(6-8-16)22-20(25)13(2)28-21(26)14-4-9-18-17(12-14)23-19(24)10-11-29-18/h4-9,12-13H,3,10-11H2,1-2H3,(H,22,25)(H,23,24)/t13-/m0/s1