(phenylmethyl) 2-[6-(1,3-benzodioxol-5-yl)-3-cyano-pyridin-2-yl]sulfanylethanoate

Systemtic Name: (phenylmethyl) 2-[6-(1,3-benzodioxol-5-yl)-3-cyano-pyridin-2-yl]sulfanylethanoate Openeye Name: benzyl 2-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridyl]sulfanyl]acetate CAS Name: 2-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]thio]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[6-(1,3-benzodioxol-5-yl)-3-cyanopyridin-2-yl]sulfanylacetate Traditional Name: 2-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridyl]thio]acetic acid benzyl ester Formula: C22H16N2O4S MolecularWeight: 404.43844

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)C3=NC(=C(C=C3)C#N)SCC(=O)OCC4=CC=CC=C4

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)C3=NC(=C(C=C3)C#N)SCC(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C22H16N2O4S/c23-11-17-6-8-18(16-7-9-19-20(10-16)28-14-27-19)24-22(17)29-13-21(25)26-12-15-4-2-1-3-5-15/h1-10H,12-14H2