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

Systemtic Name: 3-methyl-5-[4-(3-phenylsulfanylpropanoyl)piperazin-1-yl]sulfonyl-thiophene-2,4-dicarboxylic acid Openeye Name: 3-methyl-5-[4-(3-phenylsulfanylpropanoyl)piperazin-1-yl]sulfonyl-thiophene-2,4-dicarboxylic acid CAS Name: 3-methyl-5-[[4-[1-oxo-3-(phenylthio)propyl]-1-piperazinyl]sulfonyl]thiophene-2,4-dicarboxylic acid IUPAC Name: 3-methyl-5-[4-(3-phenylsulfanylpropanoyl)piperazin-1-yl]sulfonylthiophene-2,4-dicarboxylic acid Traditional Name: 3-methyl-5-[4-[3-(phenylthio)propanoyl]piperazino]sulfonyl-thiophene-2,4-dicarboxylic acid Formula: C20H22N2O7S3 MolecularWeight: 498.59288

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC(=C1C(=O)O)S(=O)(=O)N2CCN(CC2)C(=O)CCSC3=CC=CC=C3)C(=O)O

Isomeric SMILES

CC1=C(SC(=C1C(=O)O)S(=O)(=O)N2CCN(CC2)C(=O)CCSC3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C20H22N2O7S3/c1-13-16(18(24)25)20(31-17(13)19(26)27)32(28,29)22-10-8-21(9-11-22)15(23)7-12-30-14-5-3-2-4-6-14/h2-6H,7-12H2,1H3,(H,24,25)(H,26,27)