2-[(oxan-3-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 513767
• Molecular Formular: C14H20N2O5S2
• Molecular Mass: 360.449
• Monoisotopic Mass: 360.08136375
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCC1COCCC1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCC1CCCOC1
• InChI: InChI=1S/C14H20N2O5S2/c17-13(18)12-10-3-4-15-7-11(10)22-14(12)23(19,20)16-6-9-2-1-5-21-8-9/h9,15-16H,1-8H2,(H,17,18)
• InChIKey: SSXJBSOBHPQXTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(oxan-3-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(oxan-3-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• Synonyms: 2-{[(tetrahydro-2H-pyran-3-ylmethyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8395052
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.8699484
• LogD (pH = 7.4): -1.9703728
• Log P: -1.8706522
• Molar Refractivity: 86.1709 cm^3
• Polarizability: 34.05658 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.24
• LOG S: -1.62
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 4