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

Systemtic Name: [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxidanylidene-ethyl] 2-phenylsulfanylethanoate Openeye Name: [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxo-ethyl] 2-phenylsulfanylacetate CAS Name: 2-(phenylthio)acetic 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-phenylsulfanylacetate Traditional Name: 2-(phenylthio)acetic 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:

C1COC2=C(O1)C=CC(=C2)N(CCC#N)C(=O)COC(=O)CSC3=CC=CC=C3

Isomeric SMILES

C1COC2=C(O1)C=CC(=C2)N(CCC#N)C(=O)COC(=O)CSC3=CC=CC=C3

InChI

InChI=1S/C21H20N2O5S/c22-9-4-10-23(16-7-8-18-19(13-16)27-12-11-26-18)20(24)14-28-21(25)15-29-17-5-2-1-3-6-17/h1-3,5-8,13H,4,10-12,14-15H2