4-{4-[1-(dimethylamino)ethyl]phenyl}thiophene-2-carboxylic acid

• ChemBase ID: 777930
• Molecular Formular: C15H17NO2S
• Molecular Mass: 275.36598
• Monoisotopic Mass: 275.09799979
• SMILES: c1(cc(cs1)c1ccc(C(N(C)C)C)cc1)C(=O)O
• Canonical SMILES: CN(C(c1ccc(cc1)c1csc(c1)C(=O)O)C)C
• InChI: InChI=1S/C15H17NO2S/c1-10(16(2)3)11-4-6-12(7-5-11)13-8-14(15(17)18)19-9-13/h4-10H,1-3H3,(H,17,18)
• InChIKey: PUTNVAXAGJDPPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[1-(dimethylamino)ethyl]phenyl}thiophene-2-carboxylic acid
• IUPAC Traditional name: 4-{4-[1-(dimethylamino)ethyl]phenyl}thiophene-2-carboxylic acid
• Synonyms: 4-{4-[1-(dimethylamino)ethyl]phenyl}thiophene-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.323816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.81592864
• LogD (pH = 7.4): 0.8118516
• Log P: 0.8173848
• Molar Refractivity: 78.3018 cm^3
• Polarizability: 31.164577 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.41
• LOG S: -2.41
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4