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

• ChemBase ID: 685638
• Molecular Formular: C13H12N2O2S2
• Molecular Mass: 292.37658
• Monoisotopic Mass: 292.03401963
• SMILES: c12c(csc2ncn(c1=O)CCOC)c1sccc1
• Canonical SMILES: COCCn1cnc2c(c1=O)c(cs2)c1cccs1
• InChI: InChI=1S/C13H12N2O2S2/c1-17-5-4-15-8-14-12-11(13(15)16)9(7-19-12)10-3-2-6-18-10/h2-3,6-8H,4-5H2,1H3
• InChIKey: FRPRNEPETNTYFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2721186
• LogD (pH = 7.4): 2.272252
• Log P: 2.2722538
• Molar Refractivity: 77.1314 cm^3
• Polarizability: 29.515718 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.15
• LOG S: -3.17
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4