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

• ChemBase ID: 512731
• Molecular Formular: C16H24N2O5S2
• Molecular Mass: 388.50216
• Monoisotopic Mass: 388.11266388
• SMILES: c1(S(=O)(=O)N(CC2OCCC2)CCC)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CCCN(S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)CC1CCCO1
• InChI: InChI=1S/C16H24N2O5S2/c1-2-7-18(10-11-4-3-8-23-11)25(21,22)16-14(15(19)20)12-5-6-17-9-13(12)24-16/h11,17H,2-10H2,1H3,(H,19,20)
• InChIKey: QJALLGWMWPNTFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 2
• Log P: 0.94
• LOG S: -2.83

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 2.838949
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8116755
• LogD (pH = 7.4): -0.90032375
• Log P: -0.8124844
• Molar Refractivity: 95.4002 cm^3
• Polarizability: 37.702477 Å^3
• Polar Surface Area: 95.94 Å^2