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

Systemtic Name: 3-methyl-5-[4-(3-phenylpropanoyl)piperazin-1-yl]sulfonyl-thiophene-2,4-dicarboxylic acid Openeye Name: 3-methyl-5-[4-(3-phenylpropanoyl)piperazin-1-yl]sulfonyl-thiophene-2,4-dicarboxylic acid CAS Name: 3-methyl-5-[[4-(1-oxo-3-phenylpropyl)-1-piperazinyl]sulfonyl]thiophene-2,4-dicarboxylic acid IUPAC Name: 3-methyl-5-[4-(3-phenylpropanoyl)piperazin-1-yl]sulfonylthiophene-2,4-dicarboxylic acid Traditional Name: 5-(4-hydrocinnamoylpiperazino)sulfonyl-3-methyl-thiophene-2,4-dicarboxylic acid Formula: C20H22N2O7S2 MolecularWeight: 466.52788

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC(=C1C(=O)O)S(=O)(=O)N2CCN(CC2)C(=O)CCC3=CC=CC=C3)C(=O)O

Isomeric SMILES

CC1=C(SC(=C1C(=O)O)S(=O)(=O)N2CCN(CC2)C(=O)CCC3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C20H22N2O7S2/c1-13-16(18(24)25)20(30-17(13)19(26)27)31(28,29)22-11-9-21(10-12-22)15(23)8-7-14-5-3-2-4-6-14/h2-6H,7-12H2,1H3,(H,24,25)(H,26,27)