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

• ChemBase ID: 259903
• Molecular Formular: C9H10N2OS2
• Molecular Mass: 226.3185
• Monoisotopic Mass: 226.02345495
• SMILES: c12nc(n(c(=O)c1c(cs2)C)CC)S
• Canonical SMILES: CCn1c(S)nc2c(c1=O)c(C)cs2
• InChI: InChI=1S/C9H10N2OS2/c1-3-11-8(12)6-5(2)4-14-7(6)10-9(11)13/h4H,3H2,1-2H3,(H,10,13)
• InChIKey: YYEVWPXQNRATJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09041326
• PubChem SID: 164315813
• PubChem CID: 16767904

CALCULATED PROPERTIES

• Acid pKa: 6.3123794
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.745964
• LogD (pH = 7.4): 1.9547979
• Log P: 2.8006952
• Molar Refractivity: 61.6104 cm^3
• Polarizability: 22.231865 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.559

Product Information

• Purity: 95%