2-{[(3S,4R)-4-methoxyoxolan-3-yl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 588389
• Molecular Formular: C13H18N2O6S2
• Molecular Mass: 362.42182
• Monoisotopic Mass: 362.06062831
• SMILES: c1(S(=O)(=O)N[C@@H]2[C@H](COC2)OC)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CO[C@H]1COC[C@@H]1NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C13H18N2O6S2/c1-20-9-6-21-5-8(9)15-23(18,19)13-11(12(16)17)7-2-3-14-4-10(7)22-13/h8-9,14-15H,2-6H2,1H3,(H,16,17)/t8-,9-/m0/s1
• InChIKey: WHCWDEXYRNHWSJ-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3S,4R)-4-methoxyoxolan-3-yl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[(3S,4R)-4-methoxyoxolan-3-yl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• Synonyms: 2-({[(3S*,4R*)-4-methoxytetrahydrofuran-3-yl]amino}sulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8394098
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.4792318
• LogD (pH = 7.4): -2.580605
• Log P: -2.4799256
• Molar Refractivity: 82.4346 cm^3
• Polarizability: 32.994694 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -1.21
• LOG S: -0.81
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 4