[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxidanylidene-ethyl] 2-methoxy-4-methylsulfanyl-benzoate

Systemtic Name: [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxidanylidene-ethyl] 2-methoxy-4-methylsulfanyl-benzoate Openeye Name: [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxo-ethyl] 2-methoxy-4-methylsulfanyl-benzoate CAS Name: 2-methoxy-4-(methylthio)benzoic acid [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] ester IUPAC Name: [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate Traditional Name: 2-methoxy-4-(methylthio)benzoic acid [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-keto-ethyl] ester Formula: C22H22N2O6S MolecularWeight: 442.48488

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)SC)C(=O)OCC(=O)N(CCC#N)C2=CC3=C(C=C2)OCCO3

Isomeric SMILES

COC1=C(C=CC(=C1)SC)C(=O)OCC(=O)N(CCC#N)C2=CC3=C(C=C2)OCCO3

InChI

InChI=1S/C22H22N2O6S/c1-27-19-13-16(31-2)5-6-17(19)22(26)30-14-21(25)24(9-3-8-23)15-4-7-18-20(12-15)29-11-10-28-18/h4-7,12-13H,3,9-11,14H2,1-2H3