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

Systemtic Name: [2-[2-cyanoethyl(phenyl)amino]-2-oxidanylidene-ethyl] 2-(4-bromanyl-2,5-dimethyl-phenyl)sulfanylethanoate Openeye Name: [2-[N-(2-cyanoethyl)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)anilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)anilino]-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)anilino]-2-keto-ethyl] ester Formula: C21H21BrN2O3S MolecularWeight: 461.37204

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1Br)C)SCC(=O)OCC(=O)N(CCC#N)C2=CC=CC=C2

Isomeric SMILES

CC1=CC(=C(C=C1Br)C)SCC(=O)OCC(=O)N(CCC#N)C2=CC=CC=C2

InChI

InChI=1S/C21H21BrN2O3S/c1-15-12-19(16(2)11-18(15)22)28-14-21(26)27-13-20(25)24(10-6-9-23)17-7-4-3-5-8-17/h3-5,7-8,11-12H,6,10,13-14H2,1-2H3