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

Systemtic Name: [(2R)-1-[(4-cyanophenyl)amino]-1-oxidanylidene-propan-2-yl] 4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate Openeye Name: [(1R)-2-(4-cyanoanilino)-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 [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(4-cyanoanilino)-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 [(1R)-2-(4-cyanoanilino)-2-keto-1-methyl-ethyl] ester Formula: C20H17N3O4S MolecularWeight: 395.43168

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC=C(C=C1)C#N)OC(=O)C2=CC3=C(C=C2)SCCC(=O)N3

Isomeric SMILES

C[C@H](C(=O)NC1=CC=C(C=C1)C#N)OC(=O)C2=CC3=C(C=C2)SCCC(=O)N3

InChI

InChI=1S/C20H17N3O4S/c1-12(19(25)22-15-5-2-13(11-21)3-6-15)27-20(26)14-4-7-17-16(10-14)23-18(24)8-9-28-17/h2-7,10,12H,8-9H2,1H3,(H,22,25)(H,23,24)/t12-/m1/s1