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

• ChemBase ID: 346286
• Molecular Formular: C16H27N3O4S2
• Molecular Mass: 389.53328
• Monoisotopic Mass: 389.14429836
• SMILES: c1(S(=O)(=O)N(CCN(CC)CC)CC)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)CCN(CC)CC
• InChI: InChI=1S/C16H27N3O4S2/c1-4-18(5-2)9-10-19(6-3)25(22,23)16-14(15(20)21)12-7-8-17-11-13(12)24-16/h17H,4-11H2,1-3H3,(H,20,21)
• InChIKey: HRSWOWLYLAIDNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8389604
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.3530188
• LogD (pH = 7.4): -1.6546988
• Log P: -1.4236251
• Molar Refractivity: 100.1378 cm^3
• Polarizability: 39.20491 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.72
• LOG S: -3.51
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 8