3-{5-methylthieno[2,3-d]pyrimidin-4-yl}phenol

• ChemBase ID: 578110
• Molecular Formular: C13H10N2OS
• Molecular Mass: 242.2963
• Monoisotopic Mass: 242.05138395
• SMILES: c12c(c3cc(O)ccc3)ncnc1scc2C
• Canonical SMILES: Oc1cccc(c1)c1ncnc2c1c(C)cs2
• InChI: InChI=1S/C13H10N2OS/c1-8-6-17-13-11(8)12(14-7-15-13)9-3-2-4-10(16)5-9/h2-7,16H,1H3
• InChIKey: LXQKPWRVQVEVME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-methylthieno[2,3-d]pyrimidin-4-yl}phenol
• IUPAC Traditional name: 3-{5-methylthieno[2,3-d]pyrimidin-4-yl}phenol
• Synonyms: 3-(5-methylthieno[2,3-d]pyrimidin-4-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.590425
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.536111
• LogD (pH = 7.4): 3.533379
• Log P: 3.536154
• Molar Refractivity: 67.8013 cm^3
• Polarizability: 27.38204 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.07
• LOG S: -3.01
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1