2-{[2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 547061
• Molecular Formular: C16H18N2O5S2
• Molecular Mass: 382.45452
• Monoisotopic Mass: 382.06571369
• SMILES: S(=O)(=O)(c1c(c2c(s1)CNCC2)C(=O)O)N1C(c2occc2)CCC1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N1CCCC1c1ccco1
• InChI: InChI=1S/C16H18N2O5S2/c19-15(20)14-10-5-6-17-9-13(10)24-16(14)25(21,22)18-7-1-3-11(18)12-4-2-8-23-12/h2,4,8,11,17H,1,3,5-7,9H2,(H,19,20)
• InChIKey: KSAIALOLQFDJNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[2-(furan-2-yl)pyrrolidin-1-ylsulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• Synonyms: 2-{[2-(2-furyl)pyrrolidin-1-yl]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8388326
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8593077
• LogD (pH = 7.4): -0.94819355
• Log P: -0.8601135
• Molar Refractivity: 92.0876 cm^3
• Polarizability: 36.126343 Å^3
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.97
• LOG S: -2.82
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 3