4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-6-oxidanylidene-7H-thieno[2,3-b]pyridine-2-carboxylic acid

Systemtic Name: 4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-6-oxidanylidene-7H-thieno[2,3-b]pyridine-2-carboxylic acid Openeye Name: 4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-6-oxo-7H-thieno[2,3-b]pyridine-2-carboxylic acid CAS Name: 4-[[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)thio]methyl]-3-methyl-6-oxo-7H-thieno[2,3-b]pyridine-2-carboxylic acid IUPAC Name: 4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-6-oxo-7H-thieno[2,3-b]pyridine-2-carboxylic acid Traditional Name: 4-[[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)thio]methyl]-6-keto-3-methyl-7H-thieno[2,3-b]pyridine-2-carboxylic acid Formula: C21H18N4O3S2 MolecularWeight: 438.52262

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC2=C1C(=CC(=O)N2)CSC3=NN(C(=N3)C4CC4)C5=CC=CC=C5)C(=O)O

Isomeric SMILES

CC1=C(SC2=C1C(=CC(=O)N2)CSC3=NN(C(=N3)C4CC4)C5=CC=CC=C5)C(=O)O

InChI

InChI=1S/C21H18N4O3S2/c1-11-16-13(9-15(26)22-19(16)30-17(11)20(27)28)10-29-21-23-18(12-7-8-12)25(24-21)14-5-3-2-4-6-14/h2-6,9,12H,7-8,10H2,1H3,(H,22,26)(H,27,28)