2-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 794759
• Molecular Formular: C15H20N2O4S2
• Molecular Mass: 356.4603
• Monoisotopic Mass: 356.08644913
• SMILES: c1(S(=O)(=O)N[C@H]2[C@H]3C[C@@H](C2)CC3)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N[C@@H]1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C15H20N2O4S2/c18-14(19)13-10-3-4-16-7-12(10)22-15(13)23(20,21)17-11-6-8-1-2-9(11)5-8/h8-9,11,16-17H,1-7H2,(H,18,19)/t8-,9+,11+/m0/s1
• InChIKey: BFQZJRYJMHUOQU-IQJOONFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• Synonyms: 2-{[(1R*,2R*,4S*)-bicyclo[2.2.1]hept-2-ylamino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8394518
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7903232
• LogD (pH = 7.4): -0.8911344
• Log P: -0.7910229
• Molar Refractivity: 86.6074 cm^3
• Polarizability: 34.425728 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.28
• LOG S: -2.89
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 3