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

• ChemBase ID: 234538
• Molecular Formular: C12H16N2O2S2
• Molecular Mass: 284.39764
• Monoisotopic Mass: 284.06531976
• SMILES: c12c(c(=O)n(c(n1)S)CCCOC)cc(s2)CC
• Canonical SMILES: COCCCn1c(S)nc2c(c1=O)cc(s2)CC
• InChI: InChI=1S/C12H16N2O2S2/c1-3-8-7-9-10(18-8)13-12(17)14(11(9)15)5-4-6-16-2/h7H,3-6H2,1-2H3,(H,13,17)
• InChIKey: UTPHMHJFEXGOIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06335745
• PubChem SID: 164290448
• PubChem CID: 2117524

CALCULATED PROPERTIES

• Acid pKa: 6.3984427
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9887857
• LogD (pH = 7.4): 2.2289023
• Log P: 3.0338795
• Molar Refractivity: 77.3098 cm^3
• Polarizability: 28.458069 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.448

Product Information

• Purity: 95%