dimethyl 5-[[2-(pyridin-4-ylmethylsulfanyl)pyridin-3-yl]carbonylamino]benzene-1,3-dicarboxylate

Systemtic Name: dimethyl 5-[[2-(pyridin-4-ylmethylsulfanyl)pyridin-3-yl]carbonylamino]benzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[[2-(4-pyridylmethylsulfanyl)pyridine-3-carbonyl]amino]benzene-1,3-dicarboxylate CAS Name: 5-[[oxo-[2-(pyridin-4-ylmethylthio)-3-pyridinyl]methyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[[2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carbonyl]amino]benzene-1,3-dicarboxylate Traditional Name: 5-[[2-(4-pyridylmethylthio)nicotinoyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester Formula: C22H19N3O5S MolecularWeight: 437.46836

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)NC(=O)C2=C(N=CC=C2)SCC3=CC=NC=C3)C(=O)OC

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)NC(=O)C2=C(N=CC=C2)SCC3=CC=NC=C3)C(=O)OC

InChI

InChI=1S/C22H19N3O5S/c1-29-21(27)15-10-16(22(28)30-2)12-17(11-15)25-19(26)18-4-3-7-24-20(18)31-13-14-5-8-23-9-6-14/h3-12H,13H2,1-2H3,(H,25,26)