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

Systemtic Name: [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxidanylidene-ethyl] 4-methylsulfanylbenzoate Openeye Name: [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxo-ethyl] 4-methylsulfanylbenzoate CAS Name: 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] 4-methylsulfanylbenzoate Traditional Name: 4-(methylthio)benzoic acid [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-keto-ethyl] ester Formula: C21H20N2O5S MolecularWeight: 412.4589

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C(=O)OCC(=O)N(CCC#N)C2=CC3=C(C=C2)OCCO3

Isomeric SMILES

CSC1=CC=C(C=C1)C(=O)OCC(=O)N(CCC#N)C2=CC3=C(C=C2)OCCO3

InChI

InChI=1S/C21H20N2O5S/c1-29-17-6-3-15(4-7-17)21(25)28-14-20(24)23(10-2-9-22)16-5-8-18-19(13-16)27-12-11-26-18/h3-8,13H,2,10-12,14H2,1H3