methyl 3-[6-azanyl-4-(1,3-benzodioxol-5-yl)-3,5-dicyano-pyridin-2-yl]sulfanylbenzoate

Systemtic Name: methyl 3-[6-azanyl-4-(1,3-benzodioxol-5-yl)-3,5-dicyano-pyridin-2-yl]sulfanylbenzoate Openeye Name: methyl 3-[[6-amino-4-(1,3-benzodioxol-5-yl)-3,5-dicyano-2-pyridyl]sulfanyl]benzoate CAS Name: 3-[[6-amino-4-(1,3-benzodioxol-5-yl)-3,5-dicyano-2-pyridinyl]thio]benzoic acid methyl ester IUPAC Name: methyl 3-[6-amino-4-(1,3-benzodioxol-5-yl)-3,5-dicyanopyridin-2-yl]sulfanylbenzoate Traditional Name: 3-[[6-amino-4-(1,3-benzodioxol-5-yl)-3,5-dicyano-2-pyridyl]thio]benzoic acid methyl ester Formula: C22H14N4O4S MolecularWeight: 430.43596

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)SC2=C(C(=C(C(=N2)N)C#N)C3=CC4=C(C=C3)OCO4)C#N

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)SC2=C(C(=C(C(=N2)N)C#N)C3=CC4=C(C=C3)OCO4)C#N

InChI

InChI=1S/C22H14N4O4S/c1-28-22(27)13-3-2-4-14(7-13)31-21-16(10-24)19(15(9-23)20(25)26-21)12-5-6-17-18(8-12)30-11-29-17/h2-8H,11H2,1H3,(H2,25,26)