3-(4-methoxyphenyl)-6-methyl-2-sulfanyl-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 115224
• Molecular Formular: C14H14N2O2S2
• Molecular Mass: 306.40316
• Monoisotopic Mass: 306.0496697
• SMILES: c12c(=O)n(c(nc1CC(S2)C)S)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(S)nc2c(c1=O)SC(C2)C
• InChI: InChI=1S/C14H14N2O2S2/c1-8-7-11-12(20-8)13(17)16(14(19)15-11)9-3-5-10(18-2)6-4-9/h3-6,8H,7H2,1-2H3,(H,15,19)
• InChIKey: MYRUHVLWSZAJDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-6-methyl-2-sulfanyl-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 3-(4-methoxyphenyl)-6-methyl-2-sulfanyl-6H,7H-thieno[3,2-d]pyrimidin-4-one
• Synonyms: 2-mercapto-3-(4-methoxyphenyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD11986415
• PubChem SID: 162099998
• PubChem CID: 44116700

CALCULATED PROPERTIES

• Acid pKa: 6.131006
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7141826
• LogD (pH = 7.4): 1.8750352
• Log P: 2.7982085
• Molar Refractivity: 84.985 cm^3
• Polarizability: 32.141117 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.85

Product Information

• Purity: 95+%