5-(2-chlorophenyl)-3-(1-hydroxypropan-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 846665
• Molecular Formular: C15H13ClN2O2S
• Molecular Mass: 320.79392
• Monoisotopic Mass: 320.03862635
• SMILES: c12c(=O)n(cnc2scc1c1c(Cl)cccc1)C(CO)C
• Canonical SMILES: OCC(n1cnc2c(c1=O)c(cs2)c1ccccc1Cl)C
• InChI: InChI=1S/C15H13ClN2O2S/c1-9(6-19)18-8-17-14-13(15(18)20)11(7-21-14)10-4-2-3-5-12(10)16/h2-5,7-9,19H,6H2,1H3
• InChIKey: JJMKZBNUEHHPCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenyl)-3-(1-hydroxypropan-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 5-(2-chlorophenyl)-3-(1-hydroxypropan-2-yl)thieno[2,3-d]pyrimidin-4-one
• Synonyms: 5-(2-chlorophenyl)-3-(2-hydroxy-1-methylethyl)thieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.087147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.872543
• LogD (pH = 7.4): 2.8725982
• Log P: 2.872599
• Molar Refractivity: 84.7139 cm^3
• Polarizability: 32.643024 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.44
• LOG S: -3.62
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3