[2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 3,4-diethoxybenzoate

Systemtic Name: [2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 3,4-diethoxybenzoate Openeye Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxo-ethyl] 3,4-diethoxybenzoate CAS Name: 3,4-diethoxybenzoic acid [2-[2-(cyanomethylthio)anilino]-2-oxoethyl] ester IUPAC Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,4-diethoxybenzoate Traditional Name: 3,4-diethoxybenzoic acid [2-[2-(cyanomethylthio)anilino]-2-keto-ethyl] ester Formula: C21H22N2O5S MolecularWeight: 414.47478

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)C(=O)OCC(=O)NC2=CC=CC=C2SCC#N)OCC

Isomeric SMILES

CCOC1=C(C=C(C=C1)C(=O)OCC(=O)NC2=CC=CC=C2SCC#N)OCC

InChI

InChI=1S/C21H22N2O5S/c1-3-26-17-10-9-15(13-18(17)27-4-2)21(25)28-14-20(24)23-16-7-5-6-8-19(16)29-12-11-22/h5-10,13H,3-4,12,14H2,1-2H3,(H,23,24)