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

• ChemBase ID: 453524
• Molecular Formular: C14H20N2O5S2
• Molecular Mass: 360.449
• Monoisotopic Mass: 360.08136375
• SMILES: c1(S(=O)(=O)N(CC2OCCC2)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N(CC1CCCO1)C
• InChI: InChI=1S/C14H20N2O5S2/c1-16(8-9-3-2-6-21-9)23(19,20)14-12(13(17)18)10-4-5-15-7-11(10)22-14/h9,15H,2-8H2,1H3,(H,17,18)
• InChIKey: MHVXBXQZRVLAIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8390028
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6910071
• LogD (pH = 7.4): -1.7795492
• Log P: -1.6918174
• Molar Refractivity: 86.1276 cm^3
• Polarizability: 34.056557 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: -0.12
• LOG S: -1.73
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 4