2-(3-fluoro-4-methoxyphenyl)-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetic acid

• ChemBase ID: 686279
• Molecular Formular: C16H16FNO3S
• Molecular Mass: 321.3665432
• Monoisotopic Mass: 321.0834926
• SMILES: N1(C(c2cc(c(cc2)OC)F)C(=O)O)Cc2c(scc2)CC1
• Canonical SMILES: COc1ccc(cc1F)C(N1CCc2c(C1)ccs2)C(=O)O
• InChI: InChI=1S/C16H16FNO3S/c1-21-13-3-2-10(8-12(13)17)15(16(19)20)18-6-4-14-11(9-18)5-7-22-14/h2-3,5,7-8,15H,4,6,9H2,1H3,(H,19,20)
• InChIKey: GJXCBIBFRHVPQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluoro-4-methoxyphenyl)-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetic acid
• IUPAC Traditional name: (3-fluoro-4-methoxyphenyl)(4H,6H,7H-thieno[3,2-c]pyridin-5-yl)acetic acid
• Synonyms: 6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl(3-fluoro-4-methoxyphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6979293
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.612088
• LogD (pH = 7.4): 0.4800991
• Log P: 0.6133872
• Molar Refractivity: 82.0327 cm^3
• Polarizability: 31.255068 Å^3
• Polar Surface Area: 49.77 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: 3.09
• LOG S: -6.25
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4