3-methyl-5-[4-(2-methylphenyl)carbonylpiperazin-1-yl]sulfonyl-thiophene-2,4-dicarboxylic acid

Systemtic Name: 3-methyl-5-[4-(2-methylphenyl)carbonylpiperazin-1-yl]sulfonyl-thiophene-2,4-dicarboxylic acid Openeye Name: 3-methyl-5-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonyl-thiophene-2,4-dicarboxylic acid CAS Name: 3-methyl-5-[[4-[(2-methylphenyl)-oxomethyl]-1-piperazinyl]sulfonyl]thiophene-2,4-dicarboxylic acid IUPAC Name: 3-methyl-5-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonylthiophene-2,4-dicarboxylic acid Traditional Name: 3-methyl-5-(4-o-toluoylpiperazino)sulfonyl-thiophene-2,4-dicarboxylic acid Formula: C19H20N2O7S2 MolecularWeight: 452.5013

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C(=O)N2CCN(CC2)S(=O)(=O)C3=C(C(=C(S3)C(=O)O)C)C(=O)O

Isomeric SMILES

CC1=CC=CC=C1C(=O)N2CCN(CC2)S(=O)(=O)C3=C(C(=C(S3)C(=O)O)C)C(=O)O

InChI

InChI=1S/C19H20N2O7S2/c1-11-5-3-4-6-13(11)16(22)20-7-9-21(10-8-20)30(27,28)19-14(17(23)24)12(2)15(29-19)18(25)26/h3-6H,7-10H2,1-2H3,(H,23,24)(H,25,26)