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

• ChemBase ID: 234077
• Molecular Formular: C11H14N2OS2
• Molecular Mass: 254.37166
• Monoisotopic Mass: 254.05475508
• SMILES: c12c(c(=O)n(c(n1)S)CCC)cc(s2)CC
• Canonical SMILES: CCCn1c(S)nc2c(c1=O)cc(s2)CC
• InChI: InChI=1S/C11H14N2OS2/c1-3-5-13-10(14)8-6-7(4-2)16-9(8)12-11(13)15/h6H,3-5H2,1-2H3,(H,12,15)
• InChIKey: IRBBKEOKJPLMIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-3-propyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 6-ethyl-3-propyl-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 6-ethyl-2-mercapto-3-propylthieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD05267646
• PubChem SID: 164289987
• PubChem CID: 2097911

CALCULATED PROPERTIES

• Acid pKa: 6.3927984
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8550339
• LogD (pH = 7.4): 3.0927942
• Log P: 3.9002256
• Molar Refractivity: 70.6735 cm^3
• Polarizability: 25.89962 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.227

Product Information

• Purity: 95%