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

• ChemBase ID: 638144
• Molecular Formular: C14H20N2O5S2
• Molecular Mass: 360.449
• Monoisotopic Mass: 360.08136375
• SMILES: c1(S(=O)(=O)N2CC(CC2)COC)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: COCC1CCN(C1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H20N2O5S2/c1-21-8-9-3-5-16(7-9)23(19,20)14-12(13(17)18)10-2-4-15-6-11(10)22-14/h9,15H,2-8H2,1H3,(H,17,18)
• InChIKey: CYEUGPZGVXKLCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.838969
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0908208
• LogD (pH = 7.4): -2.1794083
• Log P: -2.0916305
• Molar Refractivity: 86.4666 cm^3
• Polarizability: 34.056553 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.32
• LOG S: -1.55
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 4