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

• ChemBase ID: 251278
• Molecular Formular: C13H10N2O2S
• Molecular Mass: 258.2957
• Monoisotopic Mass: 258.04629857
• SMILES: c12sc(cc1nc[nH]c2=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc2c(s1)c(=O)[nH]cn2
• InChI: InChI=1S/C13H10N2O2S/c1-17-9-4-2-8(3-5-9)11-6-10-12(18-11)13(16)15-7-14-10/h2-7H,1H3,(H,14,15,16)
• InChIKey: YLBLDEDUUJNEOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164307188
• PubChem CID: 754900

CALCULATED PROPERTIES

• Acid pKa: 9.554536
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1238186
• LogD (pH = 7.4): 2.1212041
• Log P: 2.1238832
• Molar Refractivity: 71.1728 cm^3
• Polarizability: 27.119678 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.162

Product Information

• Purity: 95%