5-{1-[5-(dimethylcarbamoyl)thiophen-2-yl]-1H-imidazol-2-yl}thiophene-2-carboxylic acid

• ChemBase ID: 709608
• Molecular Formular: C15H13N3O3S2
• Molecular Mass: 347.41202
• Monoisotopic Mass: 347.03983329
• SMILES: n1(c2sc(C(=O)N(C)C)cc2)c(c2sc(cc2)C(=O)O)ncc1
• Canonical SMILES: CN(C(=O)c1ccc(s1)n1ccnc1c1ccc(s1)C(=O)O)C
• InChI: InChI=1S/C15H13N3O3S2/c1-17(2)14(19)10-5-6-12(23-10)18-8-7-16-13(18)9-3-4-11(22-9)15(20)21/h3-8H,1-2H3,(H,20,21)
• InChIKey: CAZLXTBJXQNEDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[5-(dimethylcarbamoyl)thiophen-2-yl]-1H-imidazol-2-yl}thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-{1-[5-(dimethylcarbamoyl)thiophen-2-yl]imidazol-2-yl}thiophene-2-carboxylic acid
• Synonyms: 5-(1-{5-[(dimethylamino)carbonyl]-2-thienyl}-1H-imidazol-2-yl)thiophene-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1802313
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0060326
• LogD (pH = 7.4): -0.48124808
• Log P: 1.5011108
• Molar Refractivity: 107.9598 cm^3
• Polarizability: 33.317776 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.51
• LOG S: -3.88
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4