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

• ChemBase ID: 113557
• Molecular Formular: C14H14N2O2S2
• Molecular Mass: 306.40316
• Monoisotopic Mass: 306.0496697
• SMILES: n1(c(=O)c2c(nc1S)CCS2)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(S)nc2c(c1=O)SCC2
• InChI: InChI=1S/C14H14N2O2S2/c1-2-18-10-5-3-9(4-6-10)16-13(17)12-11(7-8-20-12)15-14(16)19/h3-6H,2,7-8H2,1H3,(H,15,19)
• InChIKey: WMYMLNYFHPPZEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03030421
• PubChem SID: 162099044
• PubChem CID: 2049310

CALCULATED PROPERTIES

• Acid pKa: 6.131155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7582192
• LogD (pH = 7.4): 1.9191024
• Log P: 2.8422196
• Molar Refractivity: 85.2656 cm^3
• Polarizability: 32.140297 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.557

Product Information

• Purity: 95+%