3-(2-methoxyethyl)-6-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 430031
• Molecular Formular: C15H14N2O2S
• Molecular Mass: 286.34886
• Monoisotopic Mass: 286.0775987
• SMILES: c12c(ncn(c1=O)CCOC)sc(c2)c1ccccc1
• Canonical SMILES: COCCn1cnc2c(c1=O)cc(s2)c1ccccc1
• InChI: InChI=1S/C15H14N2O2S/c1-19-8-7-17-10-16-14-12(15(17)18)9-13(20-14)11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3
• InChIKey: GGWZQBAWUVYODJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-6-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-(2-methoxyethyl)-6-phenylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-(2-methoxyethyl)-6-phenylthieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4916472
• LogD (pH = 7.4): 2.4918096
• Log P: 2.4918118
• Molar Refractivity: 80.0256 cm^3
• Polarizability: 30.825306 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: 2.5
• LOG S: -3.42
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4