[2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 2-(4-methylsulfanyl-3-nitro-phenyl)carbonylbenzoate

Systemtic Name: [2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 2-(4-methylsulfanyl-3-nitro-phenyl)carbonylbenzoate Openeye Name: [2-(2-cyanoethylamino)-2-oxo-ethyl] 2-(4-methylsulfanyl-3-nitro-benzoyl)benzoate CAS Name: 2-[[4-(methylthio)-3-nitrophenyl]-oxomethyl]benzoic acid [2-(2-cyanoethylamino)-2-oxoethyl] ester IUPAC Name: [2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate Traditional Name: 2-[4-(methylthio)-3-nitro-benzoyl]benzoic acid [2-(2-cyanoethylamino)-2-keto-ethyl] ester Formula: C20H17N3O6S MolecularWeight: 427.43048

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=C(C=C1)C(=O)C2=CC=CC=C2C(=O)OCC(=O)NCCC#N)[N+](=O)[O-]

Isomeric SMILES

CSC1=C(C=C(C=C1)C(=O)C2=CC=CC=C2C(=O)OCC(=O)NCCC#N)[N+](=O)[O-]

InChI

InChI=1S/C20H17N3O6S/c1-30-17-8-7-13(11-16(17)23(27)28)19(25)14-5-2-3-6-15(14)20(26)29-12-18(24)22-10-4-9-21/h2-3,5-8,11H,4,10,12H2,1H3,(H,22,24)