4-[6-azanyl-3,5-dicyano-4-(4-methoxycarbonylphenyl)pyridin-2-yl]sulfanylbenzoic acid

Systemtic Name: 4-[6-azanyl-3,5-dicyano-4-(4-methoxycarbonylphenyl)pyridin-2-yl]sulfanylbenzoic acid Openeye Name: 4-[[6-amino-3,5-dicyano-4-(4-methoxycarbonylphenyl)-2-pyridyl]sulfanyl]benzoic acid CAS Name: 4-[[6-amino-3,5-dicyano-4-(4-methoxycarbonylphenyl)-2-pyridinyl]thio]benzoic acid IUPAC Name: 4-[6-amino-3,5-dicyano-4-(4-methoxycarbonylphenyl)pyridin-2-yl]sulfanylbenzoic acid Traditional Name: 4-[[6-amino-4-(4-carbomethoxyphenyl)-3,5-dicyano-2-pyridyl]thio]benzoic acid Formula: C22H14N4O4S MolecularWeight: 430.43596

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C2=C(C(=NC(=C2C#N)SC3=CC=C(C=C3)C(=O)O)N)C#N

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C2=C(C(=NC(=C2C#N)SC3=CC=C(C=C3)C(=O)O)N)C#N

InChI

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