3-(3-methoxypropyl)-5,6-dimethyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 234537
• Molecular Formular: C12H16N2O2S2
• Molecular Mass: 284.39764
• Monoisotopic Mass: 284.06531976
• SMILES: c12c(nc(n(c1=O)CCCOC)S)sc(c2C)C
• Canonical SMILES: COCCCn1c(S)nc2c(c1=O)c(C)c(s2)C
• InChI: InChI=1S/C12H16N2O2S2/c1-7-8(2)18-10-9(7)11(15)14(12(17)13-10)5-4-6-16-3/h4-6H2,1-3H3,(H,13,17)
• InChIKey: HBMYCCGGAPVGQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxypropyl)-5,6-dimethyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-(3-methoxypropyl)-5,6-dimethyl-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 2-mercapto-3-(3-methoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD06335744
• PubChem SID: 164290447
• PubChem CID: 2117523

CALCULATED PROPERTIES

• Acid pKa: 6.4481974
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0611525
• LogD (pH = 7.4): 2.3217232
• Log P: 3.1027324
• Molar Refractivity: 77.827 cm^3
• Polarizability: 28.377295 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.74

Product Information

• Purity: 95%