2-{[(2R)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 483107
• Molecular Formular: C13H20N2O5S2
• Molecular Mass: 348.4383
• Monoisotopic Mass: 348.08136375
• SMILES: c1(S(=O)(=O)N[C@H](C(C)C)CO)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC[C@@H](C(C)C)NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C13H20N2O5S2/c1-7(2)9(6-16)15-22(19,20)13-11(12(17)18)8-3-4-14-5-10(8)21-13/h7,9,14-16H,3-6H2,1-2H3,(H,17,18)/t9-/m0/s1
• InChIKey: WIXFLKAISVOFPX-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2R)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[(2R)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• Synonyms: 2-({[(1R)-1-(hydroxymethyl)-2-methylpropyl]amino}sulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8394313
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.7193223
• LogD (pH = 7.4): -1.8204013
• Log P: -1.7200192
• Molar Refractivity: 82.6829 cm^3
• Polarizability: 32.873013 Å^3
• Polar Surface Area: 115.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -0.04
• LOG S: -1.71
• Polar Surface Area: 115.73 Å^2
• Rotatable Bonds: 5