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

Systemtic Name: [2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 4-butoxy-3-ethoxy-benzoate Openeye Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxo-ethyl] 4-butoxy-3-ethoxy-benzoate CAS Name: 4-butoxy-3-ethoxybenzoic acid [2-[2-(cyanomethylthio)anilino]-2-oxoethyl] ester IUPAC Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate Traditional Name: 4-butoxy-3-ethoxy-benzoic acid [2-[2-(cyanomethylthio)anilino]-2-keto-ethyl] ester Formula: C23H26N2O5S MolecularWeight: 442.52794

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=C(C=C(C=C1)C(=O)OCC(=O)NC2=CC=CC=C2SCC#N)OCC

Isomeric SMILES

CCCCOC1=C(C=C(C=C1)C(=O)OCC(=O)NC2=CC=CC=C2SCC#N)OCC

InChI

InChI=1S/C23H26N2O5S/c1-3-5-13-29-19-11-10-17(15-20(19)28-4-2)23(27)30-16-22(26)25-18-8-6-7-9-21(18)31-14-12-24/h6-11,15H,3-5,13-14,16H2,1-2H3,(H,25,26)