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

• ChemBase ID: 532985
• Molecular Formular: C13H12N2O2S2
• Molecular Mass: 292.37658
• Monoisotopic Mass: 292.03401963
• SMILES: c12c(=O)n(cnc2scc1c1sccc1)C(CO)C
• Canonical SMILES: OCC(n1cnc2c(c1=O)c(cs2)c1cccs1)C
• InChI: InChI=1S/C13H12N2O2S2/c1-8(5-16)15-7-14-12-11(13(15)17)9(6-19-12)10-3-2-4-18-10/h2-4,6-8,16H,5H2,1H3
• InChIKey: COCZGXWDHYGXAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0455694
• LogD (pH = 7.4): 2.0457006
• Log P: 2.0457022
• Molar Refractivity: 76.799 cm^3
• Polarizability: 29.445267 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.087147

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.84
• LOG S: -2.9
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3