[2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 4-(cyclopropylamino)-3-nitro-benzoate

Systemtic Name: [2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 4-(cyclopropylamino)-3-nitro-benzoate Openeye Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxo-ethyl] 4-(cyclopropylamino)-3-nitro-benzoate CAS Name: 4-(cyclopropylamino)-3-nitrobenzoic acid [2-[2-(cyanomethylthio)anilino]-2-oxoethyl] ester IUPAC Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate Traditional Name: 4-(cyclopropylamino)-3-nitro-benzoic acid [2-[2-(cyanomethylthio)anilino]-2-keto-ethyl] ester Formula: C20H18N4O5S MolecularWeight: 426.44572

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Descriptors Computed from Structure

Canonical SMILES:

C1CC1NC2=C(C=C(C=C2)C(=O)OCC(=O)NC3=CC=CC=C3SCC#N)[N+](=O)[O-]

Isomeric SMILES

C1CC1NC2=C(C=C(C=C2)C(=O)OCC(=O)NC3=CC=CC=C3SCC#N)[N+](=O)[O-]

InChI

InChI=1S/C20H18N4O5S/c21-9-10-30-18-4-2-1-3-16(18)23-19(25)12-29-20(26)13-5-8-15(22-14-6-7-14)17(11-13)24(27)28/h1-5,8,11,14,22H,6-7,10,12H2,(H,23,25)