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

• ChemBase ID: 367489
• Molecular Formular: C14H20N2O5S2
• Molecular Mass: 360.449
• Monoisotopic Mass: 360.08136375
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCC1COCC1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCCC1COCC1
• InChI: InChI=1S/C14H20N2O5S2/c17-13(18)12-10-2-4-15-7-11(10)22-14(12)23(19,20)16-5-1-9-3-6-21-8-9/h9,15-16H,1-8H2,(H,17,18)
• InChIKey: NFXRHFMUAIKASF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(oxolan-3-yl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[2-(oxolan-3-yl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• Synonyms: 2-({[2-(tetrahydrofuran-3-yl)ethyl]amino}sulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.839508
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.9115052
• LogD (pH = 7.4): -2.0118895
• Log P: -1.9122094
• Molar Refractivity: 86.2697 cm^3
• Polarizability: 34.05658 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.4
• LOG S: -1.49
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 5