2-(4-{[3-carboxy-4-(thiophen-2-yl)thiophen-2-yl]carbamoyl}-3,3-dimethylbutanamido)-4-(thiophen-2-yl)thiophene-3-carboxylic acid

• ChemBase ID: 121984
• Molecular Formular: C25H22N2O6S4
• Molecular Mass: 574.71198
• Monoisotopic Mass: 574.03607043
• SMILES: c1(c(scc1c1sccc1)NC(=O)CC(CC(=O)Nc1c(c(cs1)c1sccc1)C(=O)O)(C)C)C(=O)O
• Canonical SMILES: O=C(CC(CC(=O)Nc1scc(c1C(=O)O)c1cccs1)(C)C)Nc1scc(c1C(=O)O)c1cccs1
• InChI: InChI=1S/C25H22N2O6S4/c1-25(2,9-17(28)26-21-19(23(30)31)13(11-36-21)15-5-3-7-34-15)10-18(29)27-22-20(24(32)33)14(12-37-22)16-6-4-8-35-16/h3-8,11-12H,9-10H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)(H,32,33)
• InChIKey: YUHQZBFHEDBIRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-carboxy-4-(thiophen-2-yl)thiophen-2-yl]carbamoyl}-3,3-dimethylbutanamido)-4-(thiophen-2-yl)thiophene-3-carboxylic acid
• IUPAC Traditional name: 2-(4-{[3-carboxy-4-(thiophen-2-yl)thiophen-2-yl]carbamoyl}-3,3-dimethylbutanamido)-4-(thiophen-2-yl)thiophene-3-carboxylic acid
• Synonyms: 5',5'''-((3,3-dimethylpentanedioyl)bis(azanediyl))bis([2'',3'''-bithiophene]-4'-carboxylic acid)

Database IDs

• PubChem SID: 162216337
• PubChem CID: 1622994

CALCULATED PROPERTIES

• Acid pKa: 3.4009707
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.264795
• LogD (pH = 7.4): 0.24907093
• Log P: 6.8585443
• Molar Refractivity: 144.8123 cm^3
• Polarizability: 56.54371 Å^3
• Polar Surface Area: 132.8 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false