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

• ChemBase ID: 58635
• Molecular Formular: C9H10N2OS
• Molecular Mass: 194.2535
• Monoisotopic Mass: 194.05138395
• SMILES: n1c[nH]c(=O)c2c(c(sc12)C)CC
• Canonical SMILES: CCc1c(C)sc2c1c(=O)[nH]cn2
• InChI: InChI=1S/C9H10N2OS/c1-3-6-5(2)13-9-7(6)8(12)10-4-11-9/h4H,3H2,1-2H3,(H,10,11,12)
• InChIKey: JSSQQVHSSWZWOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 5-ethyl-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 5-Ethyl-6-methylthieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• CAS Number: 439692-89-4
• MDL Number: MFCD08700504
• PubChem SID: 162063398
• PubChem CID: 23005534

CALCULATED PROPERTIES

• Acid pKa: 9.845045
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2746181
• LogD (pH = 7.4): 2.273686
• Log P: 2.2750306
• Molar Refractivity: 53.8636 cm^3
• Polarizability: 19.065113 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false