2-{[2-(ethoxymethyl)pyrrolidin-1-yl]sulfonyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 653209
• Molecular Formular: C15H22N2O5S2
• Molecular Mass: 374.47558
• Monoisotopic Mass: 374.09701381
• SMILES: S(=O)(=O)(c1c(c2c(s1)CNCC2)C(=O)O)N1C(COCC)CCC1
• Canonical SMILES: CCOCC1CCCN1S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C15H22N2O5S2/c1-2-22-9-10-4-3-7-17(10)24(20,21)15-13(14(18)19)11-5-6-16-8-12(11)23-15/h10,16H,2-9H2,1H3,(H,18,19)
• InChIKey: OQPKBIKTIICRKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(ethoxymethyl)pyrrolidin-1-yl]sulfonyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[2-(ethoxymethyl)pyrrolidin-1-ylsulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• Synonyms: 2-{[2-(ethoxymethyl)pyrrolidin-1-yl]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8388972
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3341967
• LogD (pH = 7.4): -1.4229442
• Log P: -1.3350043
• Molar Refractivity: 90.8762 cm^3
• Polarizability: 35.87854 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.44
• LOG S: -2.31
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5