2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethan-1-one

• ChemBase ID: 376665
• Molecular Formular: C11H13N5OS2
• Molecular Mass: 295.38382
• Monoisotopic Mass: 295.05615206
• SMILES: n1c(n[nH]c1SCC(=O)N1Cc2c(scc2)CC1)N
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)CSc1[nH]nc(n1)N
• InChI: InChI=1S/C11H13N5OS2/c12-10-13-11(15-14-10)19-6-9(17)16-3-1-8-7(5-16)2-4-18-8/h2,4H,1,3,5-6H2,(H3,12,13,14,15)
• InChIKey: HCRFXAIHDRPSDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethan-1-one
• IUPAC Traditional name: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-1-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethanone
• Synonyms: 5-{[2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-oxoethyl]thio}-1H-1,2,4-triazol-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.448832
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2375083
• LogD (pH = 7.4): 1.237501
• Log P: 1.2375393
• Molar Refractivity: 78.5684 cm^3
• Polarizability: 28.476957 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.86
• LOG S: -2.76
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 3