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

• ChemBase ID: 115219
• Molecular Formular: C9H12N2O2S2
• Molecular Mass: 244.33378
• Monoisotopic Mass: 244.03401963
• SMILES: n1(c(=O)c2c(nc1S)CCS2)CCOC
• Canonical SMILES: COCCn1c(S)nc2c(c1=O)SCC2
• InChI: InChI=1S/C9H12N2O2S2/c1-13-4-3-11-8(12)7-6(2-5-15-7)10-9(11)14/h2-5H2,1H3,(H,10,14)
• InChIKey: RMQGYNGQOHEZAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986410
• PubChem SID: 162100237
• PubChem CID: 33676631

CALCULATED PROPERTIES

• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 6.617707
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.90860814
• LogD (pH = 7.4): 0.24659945
• Log P: 0.93814886
• Molar Refractivity: 65.3197 cm^3
• Polarizability: 24.448881 Å^3

PROPERTIES

Physical Property

• Partition Coefficient: 0.524

Product Information

• Purity: 95+%