5-[5-(dimethylcarbamoyl)thiophen-2-yl]thiophene-2-carboxylic acid

• ChemBase ID: 352254
• Molecular Formular: C12H11NO3S2
• Molecular Mass: 281.35064
• Monoisotopic Mass: 281.01803522
• SMILES: c1(sc(c2sc(cc2)C(=O)O)cc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)c1ccc(s1)C(=O)O)C
• InChI: InChI=1S/C12H11NO3S2/c1-13(2)11(14)9-5-3-7(17-9)8-4-6-10(18-8)12(15)16/h3-6H,1-2H3,(H,15,16)
• InChIKey: GEQSKFLGVVYADU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-(dimethylcarbamoyl)thiophen-2-yl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-[5-(dimethylcarbamoyl)thiophen-2-yl]thiophene-2-carboxylic acid
• Synonyms: 5'-[(dimethylamino)carbonyl]-2,2'-bithiophene-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3306868
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2415255
• LogD (pH = 7.4): -1.0241971
• Log P: 2.3952215
• Molar Refractivity: 70.6702 cm^3
• Polarizability: 27.539461 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.21
• LOG S: -3.14
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3