[2-[(4-chloranyl-3-methyl-phenyl)-(2-cyanoethyl)amino]-2-oxidanylidene-ethyl] 3-phenylsulfanylpropanoate

Systemtic Name: [2-[(4-chloranyl-3-methyl-phenyl)-(2-cyanoethyl)amino]-2-oxidanylidene-ethyl] 3-phenylsulfanylpropanoate Openeye Name: [2-[4-chloro-N-(2-cyanoethyl)-3-methyl-anilino]-2-oxo-ethyl] 3-phenylsulfanylpropanoate CAS Name: 3-(phenylthio)propanoic acid [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] ester IUPAC Name: [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 3-phenylsulfanylpropanoate Traditional Name: 3-(phenylthio)propionic acid [2-[4-chloro-N-(2-cyanoethyl)-3-methyl-anilino]-2-keto-ethyl] ester Formula: C21H21ClN2O3S MolecularWeight: 416.92104

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)N(CCC#N)C(=O)COC(=O)CCSC2=CC=CC=C2)Cl

Isomeric SMILES

CC1=C(C=CC(=C1)N(CCC#N)C(=O)COC(=O)CCSC2=CC=CC=C2)Cl

InChI

InChI=1S/C21H21ClN2O3S/c1-16-14-17(8-9-19(16)22)24(12-5-11-23)20(25)15-27-21(26)10-13-28-18-6-3-2-4-7-18/h2-4,6-9,14H,5,10,12-13,15H2,1H3