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

• ChemBase ID: 722393
• Molecular Formular: C14H20N2O6S2
• Molecular Mass: 376.4484
• Monoisotopic Mass: 376.07627837
• SMILES: c1(S(=O)(=O)N2CC(OCC2)CCO)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OCCC1OCCN(C1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H20N2O6S2/c17-5-2-9-8-16(4-6-22-9)24(20,21)14-12(13(18)19)10-1-3-15-7-11(10)23-14/h9,15,17H,1-8H2,(H,18,19)
• InChIKey: QCZAIEVHXGFUFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8389282
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.8984697
• LogD (pH = 7.4): -2.9871814
• Log P: -2.899278
• Molar Refractivity: 87.7753 cm^3
• Polarizability: 34.74343 Å^3
• Polar Surface Area: 116.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -1.01
• LOG S: -1.08
• Polar Surface Area: 116.17 Å^2
• Rotatable Bonds: 4