[2-[2-cyanoethyl(methyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-[2-cyanoethyl(methyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[2-cyanoethyl(methyl)amino]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-[2-cyanoethyl(methyl)amino]-2-keto-ethyl] ester Formula: C14H15N3O5S MolecularWeight: 337.351

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Descriptors Computed from Structure

Canonical SMILES:

CN(CCC#N)C(=O)COC(=O)C1=CC(=C(C=C1)SC)[N+](=O)[O-]

Isomeric SMILES

CN(CCC#N)C(=O)COC(=O)C1=CC(=C(C=C1)SC)[N+](=O)[O-]

InChI

InChI=1S/C14H15N3O5S/c1-16(7-3-6-15)13(18)9-22-14(19)10-4-5-12(23-2)11(8-10)17(20)21/h4-5,8H,3,7,9H2,1-2H3