cyanomethyl 2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxidanylidene-ethyl]sulfanylbenzoate

Systemtic Name: cyanomethyl 2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxidanylidene-ethyl]sulfanylbenzoate Openeye Name: cyanomethyl 2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-ethyl]sulfanylbenzoate CAS Name: 2-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]thio]benzoic acid cyanomethyl ester IUPAC Name: cyanomethyl 2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylbenzoate Traditional Name: 2-[[2-(homoveratrylamino)-2-keto-ethyl]thio]benzoic acid cyanomethyl ester Formula: C21H22N2O5S MolecularWeight: 414.47478

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CCNC(=O)CSC2=CC=CC=C2C(=O)OCC#N)OC

Isomeric SMILES

COC1=C(C=C(C=C1)CCNC(=O)CSC2=CC=CC=C2C(=O)OCC#N)OC

InChI

InChI=1S/C21H22N2O5S/c1-26-17-8-7-15(13-18(17)27-2)9-11-23-20(24)14-29-19-6-4-3-5-16(19)21(25)28-12-10-22/h3-8,13H,9,11-12,14H2,1-2H3,(H,23,24)