[2-oxidanylidene-2-[2-(phenylmethylsulfanyl)ethylamino]ethyl] 4-methoxy-3-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-[2-(phenylmethylsulfanyl)ethylamino]ethyl] 4-methoxy-3-nitro-benzoate Openeye Name: [2-(2-benzylsulfanylethylamino)-2-oxo-ethyl] 4-methoxy-3-nitro-benzoate CAS Name: 4-methoxy-3-nitrobenzoic acid [2-oxo-2-[2-(phenylmethylthio)ethylamino]ethyl] ester IUPAC Name: [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate Traditional Name: 4-methoxy-3-nitro-benzoic acid [2-[2-(benzylthio)ethylamino]-2-keto-ethyl] ester Formula: C19H20N2O6S MolecularWeight: 404.4369

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)OCC(=O)NCCSCC2=CC=CC=C2)[N+](=O)[O-]

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)OCC(=O)NCCSCC2=CC=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C19H20N2O6S/c1-26-17-8-7-15(11-16(17)21(24)25)19(23)27-12-18(22)20-9-10-28-13-14-5-3-2-4-6-14/h2-8,11H,9-10,12-13H2,1H3,(H,20,22)