[2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 4-ethoxy-5-methoxy-2-nitro-benzoate

Systemtic Name: [2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 4-ethoxy-5-methoxy-2-nitro-benzoate Openeye Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxo-ethyl] 4-ethoxy-5-methoxy-2-nitro-benzoate CAS Name: 4-ethoxy-5-methoxy-2-nitrobenzoic acid [2-[2-(cyanomethylthio)anilino]-2-oxoethyl] ester IUPAC Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate Traditional Name: 4-ethoxy-5-methoxy-2-nitro-benzoic acid [2-[2-(cyanomethylthio)anilino]-2-keto-ethyl] ester Formula: C20H19N3O7S MolecularWeight: 445.44576

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C(=C1)[N+](=O)[O-])C(=O)OCC(=O)NC2=CC=CC=C2SCC#N)OC

Isomeric SMILES

CCOC1=C(C=C(C(=C1)[N+](=O)[O-])C(=O)OCC(=O)NC2=CC=CC=C2SCC#N)OC

InChI

InChI=1S/C20H19N3O7S/c1-3-29-17-11-15(23(26)27)13(10-16(17)28-2)20(25)30-12-19(24)22-14-6-4-5-7-18(14)31-9-8-21/h4-7,10-11H,3,9,12H2,1-2H3,(H,22,24)