[2-[2-cyanoethyl-(4-methylphenyl)amino]-2-oxidanylidene-ethyl] 2-(4-bromanyl-2,5-dimethyl-phenyl)sulfanylethanoate

Systemtic Name: [2-[2-cyanoethyl-(4-methylphenyl)amino]-2-oxidanylidene-ethyl] 2-(4-bromanyl-2,5-dimethyl-phenyl)sulfanylethanoate Openeye Name: [2-[N-(2-cyanoethyl)-4-methyl-anilino]-2-oxo-ethyl] 2-(4-bromo-2,5-dimethyl-phenyl)sulfanylacetate CAS Name: 2-[(4-bromo-2,5-dimethylphenyl)thio]acetic acid [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate Traditional Name: 2-[(4-bromo-2,5-dimethyl-phenyl)thio]acetic acid [2-[N-(2-cyanoethyl)-4-methyl-anilino]-2-keto-ethyl] ester Formula: C22H23BrN2O3S MolecularWeight: 475.39862

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)N(CCC#N)C(=O)COC(=O)CSC2=C(C=C(C(=C2)C)Br)C

Isomeric SMILES

CC1=CC=C(C=C1)N(CCC#N)C(=O)COC(=O)CSC2=C(C=C(C(=C2)C)Br)C

InChI

InChI=1S/C22H23BrN2O3S/c1-15-5-7-18(8-6-15)25(10-4-9-24)21(26)13-28-22(27)14-29-20-12-16(2)19(23)11-17(20)3/h5-8,11-12H,4,10,13-14H2,1-3H3