5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl-4-methyl-2-(2-methylpropanoylamino)thiophene-3-carboxylic acid

Systemtic Name: 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl-4-methyl-2-(2-methylpropanoylamino)thiophene-3-carboxylic acid Openeye Name: 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methyl-2-(2-methylpropanoylamino)thiophene-3-carboxylic acid CAS Name: 5-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-oxomethyl]-4-methyl-2-[(2-methyl-1-oxopropyl)amino]-3-thiophenecarboxylic acid IUPAC Name: 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methyl-2-(2-methylpropanoylamino)thiophene-3-carboxylic acid Traditional Name: 2-(isobutyrylamino)-4-methyl-5-(4-piperonylpiperazine-1-carbonyl)-3-thenoic acid Formula: C23H27N3O6S MolecularWeight: 473.54198

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC(=C1C(=O)O)NC(=O)C(C)C)C(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CC1=C(SC(=C1C(=O)O)NC(=O)C(C)C)C(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C23H27N3O6S/c1-13(2)20(27)24-21-18(23(29)30)14(3)19(33-21)22(28)26-8-6-25(7-9-26)11-15-4-5-16-17(10-15)32-12-31-16/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,24,27)(H,29,30)