3-methyl-5-[4-(3-methylbutanoyl)piperazin-1-yl]sulfonyl-thiophene-2,4-dicarboxylate

Systemtic Name: 3-methyl-5-[4-(3-methylbutanoyl)piperazin-1-yl]sulfonyl-thiophene-2,4-dicarboxylate Openeye Name: 3-methyl-5-[4-(3-methylbutanoyl)piperazin-1-yl]sulfonyl-thiophene-2,4-dicarboxylate CAS Name: 3-methyl-5-[[4-(3-methyl-1-oxobutyl)-1-piperazinyl]sulfonyl]thiophene-2,4-dicarboxylate IUPAC Name: 3-methyl-5-[4-(3-methylbutanoyl)piperazin-1-yl]sulfonylthiophene-2,4-dicarboxylate Traditional Name: 5-(4-isovalerylpiperazino)sulfonyl-3-methyl-thiophene-2,4-dicarboxylate Formula: C16H20N2O7S2-2 MolecularWeight: 416.4692

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC(=C1C(=O)[O-])S(=O)(=O)N2CCN(CC2)C(=O)CC(C)C)C(=O)[O-]

Isomeric SMILES

CC1=C(SC(=C1C(=O)[O-])S(=O)(=O)N2CCN(CC2)C(=O)CC(C)C)C(=O)[O-]

InChI

InChI=1S/C16H22N2O7S2/c1-9(2)8-11(19)17-4-6-18(7-5-17)27(24,25)16-12(14(20)21)10(3)13(26-16)15(22)23/h9H,4-8H2,1-3H3,(H,20,21)(H,22,23)/p-2