dimethyl 5-pyridin-3-ylcarbonyl-2-sulfanylidene-1H-pyrimidine-4,6-dicarboxylate

Systemtic Name: dimethyl 5-pyridin-3-ylcarbonyl-2-sulfanylidene-1H-pyrimidine-4,6-dicarboxylate Openeye Name: dimethyl 5-(pyridine-3-carbonyl)-2-thioxo-1H-pyrimidine-4,6-dicarboxylate CAS Name: 5-[oxo(3-pyridinyl)methyl]-2-sulfanylidene-1H-pyrimidine-4,6-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-(pyridine-3-carbonyl)-2-sulfanylidene-1H-pyrimidine-4,6-dicarboxylate Traditional Name: 5-nicotinoyl-2-thioxo-1H-pyrimidine-4,6-dicarboxylic acid dimethyl ester Formula: C14H11N3O5S MolecularWeight: 333.31924

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C(=NC(=S)N1)C(=O)OC)C(=O)C2=CN=CC=C2

Isomeric SMILES

COC(=O)C1=C(C(=NC(=S)N1)C(=O)OC)C(=O)C2=CN=CC=C2

InChI

InChI=1S/C14H11N3O5S/c1-21-12(19)9-8(11(18)7-4-3-5-15-6-7)10(13(20)22-2)17-14(23)16-9/h3-6H,1-2H3,(H,16,17,23)