methyl 4-[[6-(1,3-benzodioxol-5-yl)-3-cyano-pyridin-2-yl]sulfanylmethyl]benzoate

Systemtic Name: methyl 4-[[6-(1,3-benzodioxol-5-yl)-3-cyano-pyridin-2-yl]sulfanylmethyl]benzoate Openeye Name: methyl 4-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridyl]sulfanylmethyl]benzoate CAS Name: 4-[[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]thio]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[6-(1,3-benzodioxol-5-yl)-3-cyanopyridin-2-yl]sulfanylmethyl]benzoate Traditional Name: 4-[[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridyl]thio]methyl]benzoic acid methyl ester Formula: C22H16N2O4S MolecularWeight: 404.43844

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CSC2=C(C=CC(=N2)C3=CC4=C(C=C3)OCO4)C#N

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CSC2=C(C=CC(=N2)C3=CC4=C(C=C3)OCO4)C#N

InChI

InChI=1S/C22H16N2O4S/c1-26-22(25)15-4-2-14(3-5-15)12-29-21-17(11-23)6-8-18(24-21)16-7-9-19-20(10-16)28-13-27-19/h2-10H,12-13H2,1H3