[2-oxidanylidene-2-[2-(phenylmethylsulfanyl)ethylamino]ethyl] 4-(2-cyanoethanoylamino)benzoate

Systemtic Name: [2-oxidanylidene-2-[2-(phenylmethylsulfanyl)ethylamino]ethyl] 4-(2-cyanoethanoylamino)benzoate Openeye Name: [2-(2-benzylsulfanylethylamino)-2-oxo-ethyl] 4-[(2-cyanoacetyl)amino]benzoate CAS Name: 4-[(2-cyano-1-oxoethyl)amino]benzoic acid [2-oxo-2-[2-(phenylmethylthio)ethylamino]ethyl] ester IUPAC Name: [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate Traditional Name: 4-[(2-cyanoacetyl)amino]benzoic acid [2-[2-(benzylthio)ethylamino]-2-keto-ethyl] ester Formula: C21H21N3O4S MolecularWeight: 411.47414

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CSCCNC(=O)COC(=O)C2=CC=C(C=C2)NC(=O)CC#N

Isomeric SMILES

C1=CC=C(C=C1)CSCCNC(=O)COC(=O)C2=CC=C(C=C2)NC(=O)CC#N

InChI

InChI=1S/C21H21N3O4S/c22-11-10-19(25)24-18-8-6-17(7-9-18)21(27)28-14-20(26)23-12-13-29-15-16-4-2-1-3-5-16/h1-9H,10,12-15H2,(H,23,26)(H,24,25)