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

• ChemBase ID: 633274
• Molecular Formular: C16H25N3O5S2
• Molecular Mass: 403.5168
• Monoisotopic Mass: 403.12356292
• SMILES: c1(S(=O)(=O)N2CCN(CC2)CCOCC)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CCOCCN1CCN(CC1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C16H25N3O5S2/c1-2-24-10-9-18-5-7-19(8-6-18)26(22,23)16-14(15(20)21)12-3-4-17-11-13(12)25-16/h17H,2-11H2,1H3,(H,20,21)
• InChIKey: SINJHHOLLIAKIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 2.587103
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.3790326
• LogD (pH = 7.4): -2.0491042
• Log P: -2.0106816
• Molar Refractivity: 99.7151 cm^3
• Polarizability: 39.231293 Å^3
• Polar Surface Area: 99.18 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 2
• Log P: 0.17
• LOG S: -2.29
• Polar Surface Area: 99.18 Å^2