[2-[2-cyanoethyl-(2-fluorophenyl)amino]-2-oxidanylidene-ethyl] 3-(4-methylphenyl)sulfanylpropanoate

Systemtic Name: [2-[2-cyanoethyl-(2-fluorophenyl)amino]-2-oxidanylidene-ethyl] 3-(4-methylphenyl)sulfanylpropanoate Openeye Name: [2-[N-(2-cyanoethyl)-2-fluoro-anilino]-2-oxo-ethyl] 3-(p-tolylsulfanyl)propanoate CAS Name: 3-[(4-methylphenyl)thio]propanoic acid [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate Traditional Name: 3-(p-tolylthio)propionic acid [2-[N-(2-cyanoethyl)-2-fluoro-anilino]-2-keto-ethyl] ester Formula: C21H21FN2O3S MolecularWeight: 400.466443

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCC(=O)OCC(=O)N(CCC#N)C2=CC=CC=C2F

Isomeric SMILES

CC1=CC=C(C=C1)SCCC(=O)OCC(=O)N(CCC#N)C2=CC=CC=C2F

InChI

InChI=1S/C21H21FN2O3S/c1-16-7-9-17(10-8-16)28-14-11-21(26)27-15-20(25)24(13-4-12-23)19-6-3-2-5-18(19)22/h2-3,5-10H,4,11,13-15H2,1H3