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

• ChemBase ID: 231657
• Molecular Formular: C10H12N2OS2
• Molecular Mass: 240.34508
• Monoisotopic Mass: 240.03910501
• SMILES: c12c(nc(n(c1=O)C)S)sc(c2CC)C
• Canonical SMILES: CCc1c(C)sc2c1c(=O)n(c(n2)S)C
• InChI: InChI=1S/C10H12N2OS2/c1-4-6-5(2)15-8-7(6)9(13)12(3)10(14)11-8/h4H2,1-3H3,(H,11,14)
• InChIKey: PSWVENDUIKCYAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03978458
• PubChem SID: 164287567
• PubChem CID: 2431977

CALCULATED PROPERTIES

• Acid pKa: 6.4034953
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.488396
• LogD (pH = 7.4): 2.7309158
• Log P: 3.5343168
• Molar Refractivity: 66.5191 cm^3
• Polarizability: 23.985516 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.618

Product Information

• Purity: 95%