[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxidanylidene-ethyl] 2-(4-nitrophenyl)sulfanylethanoate

Systemtic Name: [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxidanylidene-ethyl] 2-(4-nitrophenyl)sulfanylethanoate Openeye Name: [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-ethyl] 2-(4-nitrophenyl)sulfanylacetate CAS Name: 2-[(4-nitrophenyl)thio]acetic acid [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate Traditional Name: 2-[(4-nitrophenyl)thio]acetic acid [2-(homoveratrylamino)-2-keto-ethyl] ester Formula: C20H22N2O7S MolecularWeight: 434.46288

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CCNC(=O)COC(=O)CSC2=CC=C(C=C2)[N+](=O)[O-])OC

Isomeric SMILES

COC1=C(C=C(C=C1)CCNC(=O)COC(=O)CSC2=CC=C(C=C2)[N+](=O)[O-])OC

InChI

InChI=1S/C20H22N2O7S/c1-27-17-8-3-14(11-18(17)28-2)9-10-21-19(23)12-29-20(24)13-30-16-6-4-15(5-7-16)22(25)26/h3-8,11H,9-10,12-13H2,1-2H3,(H,21,23)