[2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 3-ethoxy-4-propoxy-benzoate

Systemtic Name: [2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 3-ethoxy-4-propoxy-benzoate Openeye Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxo-ethyl] 3-ethoxy-4-propoxy-benzoate CAS Name: 3-ethoxy-4-propoxybenzoic acid [2-[2-(cyanomethylthio)anilino]-2-oxoethyl] ester IUPAC Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate Traditional Name: 3-ethoxy-4-propoxy-benzoic acid [2-[2-(cyanomethylthio)anilino]-2-keto-ethyl] ester Formula: C22H24N2O5S MolecularWeight: 428.50136

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC1=C(C=C(C=C1)C(=O)OCC(=O)NC2=CC=CC=C2SCC#N)OCC

Isomeric SMILES

CCCOC1=C(C=C(C=C1)C(=O)OCC(=O)NC2=CC=CC=C2SCC#N)OCC

InChI

InChI=1S/C22H24N2O5S/c1-3-12-28-18-10-9-16(14-19(18)27-4-2)22(26)29-15-21(25)24-17-7-5-6-8-20(17)30-13-11-23/h5-10,14H,3-4,12-13,15H2,1-2H3,(H,24,25)