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

• ChemBase ID: 508241
• Molecular Formular: C14H16N2O4S3
• Molecular Mass: 372.48284
• Monoisotopic Mass: 372.02722
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCc1sccc1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCCc1cccs1
• InChI: InChI=1S/C14H16N2O4S3/c17-13(18)12-10-4-5-15-8-11(10)22-14(12)23(19,20)16-6-3-9-2-1-7-21-9/h1-2,7,15-16H,3-6,8H2,(H,17,18)
• InChIKey: RPRXVXAIKKFWBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8395052
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.4072763
• LogD (pH = 7.4): -0.5077004
• Log P: -0.40798002
• Molar Refractivity: 89.3441 cm^3
• Polarizability: 34.960518 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: 1.23
• LOG S: -2.97
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5