[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxidanylidene-ethyl] 3,4,5-trimethoxybenzoate

Systemtic Name: [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxidanylidene-ethyl] 3,4,5-trimethoxybenzoate Openeye Name: [2-oxo-2-[2-(p-tolylsulfanyl)ethylamino]ethyl] 3,4,5-trimethoxybenzoate CAS Name: 3,4,5-trimethoxybenzoic acid [2-[2-[(4-methylphenyl)thio]ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3,4,5-trimethoxybenzoate Traditional Name: 3,4,5-trimethoxybenzoic acid [2-keto-2-[2-(p-tolylthio)ethylamino]ethyl] ester Formula: C21H25NO6S MolecularWeight: 419.4913

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCNC(=O)COC(=O)C2=CC(=C(C(=C2)OC)OC)OC

Isomeric SMILES

CC1=CC=C(C=C1)SCCNC(=O)COC(=O)C2=CC(=C(C(=C2)OC)OC)OC

InChI

InChI=1S/C21H25NO6S/c1-14-5-7-16(8-6-14)29-10-9-22-19(23)13-28-21(24)15-11-17(25-2)20(27-4)18(12-15)26-3/h5-8,11-12H,9-10,13H2,1-4H3,(H,22,23)