[2-[2-cyanoethyl(methyl)amino]-2-oxidanylidene-ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate

Systemtic Name: [2-[2-cyanoethyl(methyl)amino]-2-oxidanylidene-ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate Openeye Name: [2-[2-cyanoethyl(methyl)amino]-2-oxo-ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate CAS Name: 2-[(4-cyanophenyl)methylthio]benzoic acid [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate Traditional Name: 2-[(4-cyanobenzyl)thio]benzoic acid [2-[2-cyanoethyl(methyl)amino]-2-keto-ethyl] ester Formula: C21H19N3O3S MolecularWeight: 393.45886

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Descriptors Computed from Structure

Canonical SMILES:

CN(CCC#N)C(=O)COC(=O)C1=CC=CC=C1SCC2=CC=C(C=C2)C#N

Isomeric SMILES

CN(CCC#N)C(=O)COC(=O)C1=CC=CC=C1SCC2=CC=C(C=C2)C#N

InChI

InChI=1S/C21H19N3O3S/c1-24(12-4-11-22)20(25)14-27-21(26)18-5-2-3-6-19(18)28-15-17-9-7-16(13-23)8-10-17/h2-3,5-10H,4,12,14-15H2,1H3