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

Systemtic Name: 3-methyl-5-[4-(2-phenylethanoyl)piperazin-1-yl]sulfonyl-thiophene-2,4-dicarboxylic acid Openeye Name: 3-methyl-5-[4-(2-phenylacetyl)piperazin-1-yl]sulfonyl-thiophene-2,4-dicarboxylic acid CAS Name: 3-methyl-5-[[4-(1-oxo-2-phenylethyl)-1-piperazinyl]sulfonyl]thiophene-2,4-dicarboxylic acid IUPAC Name: 3-methyl-5-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylthiophene-2,4-dicarboxylic acid Traditional Name: 3-methyl-5-[4-(2-phenylacetyl)piperazino]sulfonyl-thiophene-2,4-dicarboxylic acid Formula: C19H20N2O7S2 MolecularWeight: 452.5013

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC(=C1C(=O)O)S(=O)(=O)N2CCN(CC2)C(=O)CC3=CC=CC=C3)C(=O)O

Isomeric SMILES

CC1=C(SC(=C1C(=O)O)S(=O)(=O)N2CCN(CC2)C(=O)CC3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C19H20N2O7S2/c1-12-15(17(23)24)19(29-16(12)18(25)26)30(27,28)21-9-7-20(8-10-21)14(22)11-13-5-3-2-4-6-13/h2-6H,7-11H2,1H3,(H,23,24)(H,25,26)