Molecule ID: 20056440

IUPAC Name: 4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-3-carboxylic acid

Description: The molecule is an N-sulfonylurea in which the sulfur atom is attached to a 4-carboxy-2-methylthiophen-3-yl group and in which the non-sulfonated nitrogen is substituted by a 3-methoxy-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl group. It is a metabolite of the herbicide, thiencarbazone-methyl. It has a role as a herbicide, an agrochemical, an EC 2.2.1.6 (acetolactate synthase) inhibitor and a metabolite. It is a thiophenecarboxylic acid, a N-sulfonylurea, an ether and a member of triazoles.

SMILES: COc1nn(C(O)=NS(=O)(=O)c2c(C(=O)O)csc2C)c(=O)n1C

SELFIES: [C][O][C][=N][N][Branch2][Ring1][N][C][Branch1][C][O][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][S][C][=Ring1][Branch2][C][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][C]

InChI: InChI=1S/C11H12N4O7S2/c1-5-7(6(4-23-5)8(16)17)24(20,21)13-9(18)15-11(19)14(2)10(12-15)22-3/h4H,1-3H3,(H,13,18)(H,16,17)

Molecular Properties:
- Polar Surface Area: 182.0 Ų
- LogP: 0.9