3-ethyl-1H,2H,3H,4H-thieno[3,2-d]pyrimidine-2,4-dione

• ChemBase ID: 60788
• Molecular Formular: C8H8N2O2S
• Molecular Mass: 196.22632
• Monoisotopic Mass: 196.03064851
• SMILES: n1(c(=O)c2c([nH]c1=O)ccs2)CC
• Canonical SMILES: CCn1c(=O)[nH]c2c(c1=O)scc2
• InChI: InChI=1S/C8H8N2O2S/c1-2-10-7(11)6-5(3-4-13-6)9-8(10)12/h3-4H,2H2,1H3,(H,9,12)
• InChIKey: HUEBFGBGMMUSMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1H,2H,3H,4H-thieno[3,2-d]pyrimidine-2,4-dione
• IUPAC Traditional name: 3-ethyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
• Synonyms: 3-Ethylthieno[3,2-d]pyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD16629998
• PubChem SID: 162026529
• PubChem CID: 50878104

CALCULATED PROPERTIES

• Acid pKa: 10.941837
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8903115
• LogD (pH = 7.4): 1.8901945
• Log P: 1.890313
• Molar Refractivity: 50.3113 cm^3
• Polarizability: 17.94326 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false