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

• ChemBase ID: 586474
• Molecular Formular: C12H11NO4S
• Molecular Mass: 265.28504
• Monoisotopic Mass: 265.04087884
• SMILES: c1(oc(c2sc(cc2)C(=O)O)cc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(o1)c1ccc(s1)C(=O)O)C
• InChI: InChI=1S/C12H11NO4S/c1-13(2)11(14)8-4-3-7(17-8)9-5-6-10(18-9)12(15)16/h3-6H,1-2H3,(H,15,16)
• InChIKey: NJPBRXYMPVPFOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-(dimethylcarbamoyl)furan-2-yl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-[5-(dimethylcarbamoyl)furan-2-yl]thiophene-2-carboxylic acid
• Synonyms: 5-{5-[(dimethylamino)carbonyl]-2-furyl}thiophene-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3186774
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.69923437
• LogD (pH = 7.4): -1.9561958
• Log P: 1.4658817
• Molar Refractivity: 66.2646 cm^3
• Polarizability: 25.753393 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.62
• LOG S: -2.52
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 3