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

• ChemBase ID: 842039
• Molecular Formular: C15H22N2O5S2
• Molecular Mass: 374.47558
• Monoisotopic Mass: 374.09701381
• SMILES: c1(S(=O)(=O)N[C@H]2[C@@H](COC)CCC2)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: COC[C@H]1CCC[C@H]1NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C15H22N2O5S2/c1-22-8-9-3-2-4-11(9)17-24(20,21)15-13(14(18)19)10-5-6-16-7-12(10)23-15/h9,11,16-17H,2-8H2,1H3,(H,18,19)/t9-,11-/m1/s1
• InChIKey: TWECSUXGLCFRDB-MWLCHTKSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8394513
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.3656118
• LogD (pH = 7.4): -1.4664316
• Log P: -1.3663113
• Molar Refractivity: 90.4421 cm^3
• Polarizability: 35.878567 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.28
• LOG S: -2.17
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 5