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

Systemtic Name: [2-[(3,4-dimethoxyphenyl)methyl-methyl-amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[(3,4-dimethoxyphenyl)methyl-methyl-amino]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] ester IUPAC Name: [2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-keto-2-[methyl(veratryl)amino]ethyl] ester Formula: C20H22N2O7S MolecularWeight: 434.46288

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Descriptors Computed from Structure

Canonical SMILES:

CN(CC1=CC(=C(C=C1)OC)OC)C(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

CN(CC1=CC(=C(C=C1)OC)OC)C(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

InChI

InChI=1S/C20H22N2O7S/c1-21(11-13-5-7-16(27-2)17(9-13)28-3)19(23)12-29-20(24)14-6-8-18(30-4)15(10-14)22(25)26/h5-10H,11-12H2,1-4H3