2-[(6-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}pyrazin-2-yl)sulfanyl]acetic acid

• ChemBase ID: 387052
• Molecular Formular: C13H13N3O2S2
• Molecular Mass: 307.39122
• Monoisotopic Mass: 307.04491867
• SMILES: N1(c2nc(SCC(=O)O)cnc2)Cc2c(scc2)CC1
• Canonical SMILES: OC(=O)CSc1cncc(n1)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C13H13N3O2S2/c17-13(18)8-20-12-6-14-5-11(15-12)16-3-1-10-9(7-16)2-4-19-10/h2,4-6H,1,3,7-8H2,(H,17,18)
• InChIKey: XWBAURYRKQZKPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}pyrazin-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(6-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}pyrazin-2-yl)sulfanyl]acetic acid
• Synonyms: {[6-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-pyrazinyl]thio}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2640479
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.08681116
• LogD (pH = 7.4): -1.127175
• Log P: 2.3069694
• Molar Refractivity: 80.7134 cm^3
• Polarizability: 29.965145 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.68
• LOG S: -3.33
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4