[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxidanylidene-ethyl] 4-ethoxy-3-nitro-benzoate

Systemtic Name: [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxidanylidene-ethyl] 4-ethoxy-3-nitro-benzoate Openeye Name: [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxo-ethyl] 4-ethoxy-3-nitro-benzoate CAS Name: 4-ethoxy-3-nitrobenzoic acid [2-[methyl-[[4-(methylthio)phenyl]methyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate Traditional Name: 4-ethoxy-3-nitro-benzoic acid [2-keto-2-[methyl-[4-(methylthio)benzyl]amino]ethyl] ester Formula: C20H22N2O6S MolecularWeight: 418.46348

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)C(=O)OCC(=O)N(C)CC2=CC=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

CCOC1=C(C=C(C=C1)C(=O)OCC(=O)N(C)CC2=CC=C(C=C2)SC)[N+](=O)[O-]

InChI

InChI=1S/C20H22N2O6S/c1-4-27-18-10-7-15(11-17(18)22(25)26)20(24)28-13-19(23)21(2)12-14-5-8-16(29-3)9-6-14/h5-11H,4,12-13H2,1-3H3