methyl 3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxidanylidene-ethyl]sulfanylmethyl]benzoate

Systemtic Name: methyl 3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxidanylidene-ethyl]sulfanylmethyl]benzoate Openeye Name: methyl 3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-ethyl]sulfanylmethyl]benzoate CAS Name: 3-[[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]thio]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylmethyl]benzoate Traditional Name: 3-[[[2-(homoveratrylamino)-2-keto-ethyl]thio]methyl]benzoic acid methyl ester Formula: C21H25NO5S MolecularWeight: 403.4919

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CCNC(=O)CSCC2=CC=CC(=C2)C(=O)OC)OC

Isomeric SMILES

COC1=C(C=C(C=C1)CCNC(=O)CSCC2=CC=CC(=C2)C(=O)OC)OC

InChI

InChI=1S/C21H25NO5S/c1-25-18-8-7-15(12-19(18)26-2)9-10-22-20(23)14-28-13-16-5-4-6-17(11-16)21(24)27-3/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,22,23)