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

• ChemBase ID: 491736
• Molecular Formular: C14H21N3O5S2
• Molecular Mass: 375.46364
• Monoisotopic Mass: 375.09226279
• SMILES: c1(S(=O)(=O)N2CCN(CC2)CCO)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OCCN1CCN(CC1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H21N3O5S2/c18-8-7-16-3-5-17(6-4-16)24(21,22)14-12(13(19)20)10-1-2-15-9-11(10)23-14/h15,18H,1-9H2,(H,19,20)
• InChIKey: GDWXSHCIYNXVND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5787654
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.2593114
• LogD (pH = 7.4): -3.0460453
• Log P: -3.0025773
• Molar Refractivity: 90.2153 cm^3
• Polarizability: 35.516777 Å^3
• Polar Surface Area: 110.18 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: -0.38
• LOG S: -1.61
• Polar Surface Area: 110.18 Å^2
• Rotatable Bonds: 4