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

• ChemBase ID: 745071
• Molecular Formular: C12H18N2O4S2
• Molecular Mass: 318.41232
• Monoisotopic Mass: 318.07079907
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCCC
• Canonical SMILES: CCCCNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C12H18N2O4S2/c1-2-3-5-14-20(17,18)12-10(11(15)16)8-4-6-13-7-9(8)19-12/h13-14H,2-7H2,1H3,(H,15,16)
• InChIKey: SVSFDMBQHBIQSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(butylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• Synonyms: 2-[(butylamino)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.839508
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0093931
• LogD (pH = 7.4): -1.109776
• Log P: -1.0100973
• Molar Refractivity: 76.8498 cm^3
• Polarizability: 30.36963 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.96
• LOG S: -2.34
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5