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

• ChemBase ID: 527078
• Molecular Formular: C13H18N2O5S2
• Molecular Mass: 346.42242
• Monoisotopic Mass: 346.06571369
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NC[C@@H]1OCCC1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NC[C@H]1CCCO1
• InChI: InChI=1S/C13H18N2O5S2/c16-12(17)11-9-3-4-14-7-10(9)21-13(11)22(18,19)15-6-8-2-1-5-20-8/h8,14-15H,1-7H2,(H,16,17)/t8-/m1/s1
• InChIKey: DICBJEJZGCKUDM-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8394852
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.9147024
• LogD (pH = 7.4): -2.0153847
• Log P: -1.9154035
• Molar Refractivity: 81.2309 cm^3
• Polarizability: 32.23679 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: -0.63
• LOG S: -1.19
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 4