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

Systemtic Name: 5-[4-[3-(4-ethylphenyl)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-thiophene-2,4-dicarboxylic acid Openeye Name: 5-[4-[3-(4-ethylphenyl)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-thiophene-2,4-dicarboxylic acid CAS Name: 5-[[4-[3-(4-ethylphenyl)-1-oxopropyl]-1-piperazinyl]sulfonyl]-3-methylthiophene-2,4-dicarboxylic acid IUPAC Name: 5-[4-[3-(4-ethylphenyl)propanoyl]piperazin-1-yl]sulfonyl-3-methylthiophene-2,4-dicarboxylic acid Traditional Name: 5-[4-[3-(4-ethylphenyl)propanoyl]piperazino]sulfonyl-3-methyl-thiophene-2,4-dicarboxylic acid Formula: C22H26N2O7S2 MolecularWeight: 494.58104

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)CCC(=O)N2CCN(CC2)S(=O)(=O)C3=C(C(=C(S3)C(=O)O)C)C(=O)O

Isomeric SMILES

CCC1=CC=C(C=C1)CCC(=O)N2CCN(CC2)S(=O)(=O)C3=C(C(=C(S3)C(=O)O)C)C(=O)O

InChI

InChI=1S/C22H26N2O7S2/c1-3-15-4-6-16(7-5-15)8-9-17(25)23-10-12-24(13-11-23)33(30,31)22-18(20(26)27)14(2)19(32-22)21(28)29/h4-7H,3,8-13H2,1-2H3,(H,26,27)(H,28,29)