6-methyl-3H,4H,4aH,7aH-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 54795
• Molecular Formular: C7H8N2OS
• Molecular Mass: 168.21622
• Monoisotopic Mass: 168.03573389
• SMILES: C12C(N=CNC1=O)SC(=C2)C
• Canonical SMILES: CC1=CC2C(S1)N=CNC2=O
• InChI: InChI=1S/C7H8N2OS/c1-4-2-5-6(10)8-3-9-7(5)11-4/h2-3,5,7H,1H3,(H,8,9,10)
• InChIKey: YTFKDBYDGNHOSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3H,4H,4aH,7aH-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 6-methyl-3H,4aH,7aH-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 6-Methyl-4a,7a-dihydrothieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD18800408
• PubChem SID: 162059558
• PubChem CID: 50938277

CALCULATED PROPERTIES

• Acid pKa: 13.580022
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.20076744
• LogD (pH = 7.4): -0.08506368
• Log P: -0.0833677
• Molar Refractivity: 45.4394 cm^3
• Polarizability: 16.957575 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false