2-{[(1S,2S)-2-hydroxycyclohexyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 838397
• Molecular Formular: C14H20N2O5S2
• Molecular Mass: 360.449
• Monoisotopic Mass: 360.08136375
• SMILES: c1(S(=O)(=O)N[C@@H]2[C@@H](O)CCCC2)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: O[C@H]1CCCC[C@@H]1NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H20N2O5S2/c17-10-4-2-1-3-9(10)16-23(20,21)14-12(13(18)19)8-5-6-15-7-11(8)22-14/h9-10,15-17H,1-7H2,(H,18,19)/t9-,10-/m0/s1
• InChIKey: ZMNXYSJBKVLEAF-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1S,2S)-2-hydroxycyclohexyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[(1S,2S)-2-hydroxycyclohexyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• Synonyms: 2-({[(1S*,2S*)-2-hydroxycyclohexyl]amino}sulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.839431
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.6089236
• LogD (pH = 7.4): -1.7100064
• Log P: -1.6096206
• Molar Refractivity: 85.3519 cm^3
• Polarizability: 33.98887 Å^3
• Polar Surface Area: 115.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -0.15
• LOG S: -1.7
• Polar Surface Area: 115.73 Å^2
• Rotatable Bonds: 3