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

Systemtic Name: [2-[2-cyanoethyl-(4-methylphenyl)amino]-2-oxidanylidene-ethyl] 3-(4-fluorophenyl)sulfanylpropanoate Openeye Name: [2-[N-(2-cyanoethyl)-4-methyl-anilino]-2-oxo-ethyl] 3-(4-fluorophenyl)sulfanylpropanoate CAS Name: 3-[(4-fluorophenyl)thio]propanoic acid [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate Traditional Name: 3-[(4-fluorophenyl)thio]propionic acid [2-[N-(2-cyanoethyl)-4-methyl-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)N(CCC#N)C(=O)COC(=O)CCSC2=CC=C(C=C2)F

Isomeric SMILES

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

InChI

InChI=1S/C21H21FN2O3S/c1-16-3-7-18(8-4-16)24(13-2-12-23)20(25)15-27-21(26)11-14-28-19-9-5-17(22)6-10-19/h3-10H,2,11,13-15H2,1H3