1-methyl-6-(2-nitrophenyl)-2-(2-sulfanylpropan-2-yl)-4H-pyridine-3,4-dicarboxylic acid

Systemtic Name: 1-methyl-6-(2-nitrophenyl)-2-(2-sulfanylpropan-2-yl)-4H-pyridine-3,4-dicarboxylic acid Openeye Name: 1-methyl-2-(1-methyl-1-sulfanyl-ethyl)-6-(2-nitrophenyl)-4H-pyridine-3,4-dicarboxylic acid CAS Name: 2-(2-mercaptopropan-2-yl)-1-methyl-6-(2-nitrophenyl)-4H-pyridine-3,4-dicarboxylic acid IUPAC Name: 1-methyl-6-(2-nitrophenyl)-2-(2-sulfanylpropan-2-yl)-4H-pyridine-3,4-dicarboxylic acid Traditional Name: 2-(1-mercapto-1-methyl-ethyl)-1-methyl-6-(2-nitrophenyl)-4H-pyridine-3,4-dicarboxylic acid Formula: C17H18N2O6S MolecularWeight: 378.39962

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C1=C(C(C=C(N1C)C2=CC=CC=C2[N+](=O)[O-])C(=O)O)C(=O)O)S

Isomeric SMILES

CC(C)(C1=C(C(C=C(N1C)C2=CC=CC=C2[N+](=O)[O-])C(=O)O)C(=O)O)S

InChI

InChI=1S/C17H18N2O6S/c1-17(2,26)14-13(16(22)23)10(15(20)21)8-12(18(14)3)9-6-4-5-7-11(9)19(24)25/h4-8,10,26H,1-3H3,(H,20,21)(H,22,23)