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

• ChemBase ID: 234034
• Molecular Formular: C11H14N2OS2
• Molecular Mass: 254.37166
• Monoisotopic Mass: 254.05475508
• SMILES: c12c(nc(n(c1=O)C(C)C)S)sc(c2C)C
• Canonical SMILES: Cc1sc2c(c1C)c(=O)n(c(n2)S)C(C)C
• InChI: InChI=1S/C11H14N2OS2/c1-5(2)13-10(14)8-6(3)7(4)16-9(8)12-11(13)15/h5H,1-4H3,(H,12,15)
• InChIKey: YLVAXXRZKOZYCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05263760
• PubChem SID: 164289944
• PubChem CID: 3686661

CALCULATED PROPERTIES

• Acid pKa: 6.4447794
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8214405
• LogD (pH = 7.4): 3.0805295
• Log P: 3.863131
• Molar Refractivity: 71.0855 cm^3
• Polarizability: 25.818167 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270 - 272°C
• Hydrophobicity(logP): 2.927

Product Information

• Purity: 95%