1-{trimethylthieno[2,3-d]pyrimidin-6-yl}ethan-1-one

• ChemBase ID: 253783
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: c12c(c(c(s1)C(=O)C)C)c(nc(n2)C)C
• Canonical SMILES: Cc1nc(C)c2c(n1)sc(c2C)C(=O)C
• InChI: InChI=1S/C11H12N2OS/c1-5-9-6(2)12-8(4)13-11(9)15-10(5)7(3)14/h1-4H3
• InChIKey: AQPQSRMXIKTHIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{trimethylthieno[2,3-d]pyrimidin-6-yl}ethan-1-one
• IUPAC Traditional name: 1-{trimethylthieno[2,3-d]pyrimidin-6-yl}ethanone
• Synonyms: 1-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)ethanone

Database IDs

• MDL Number: MFCD09396739
• PubChem SID: 164309693
• PubChem CID: 17480856

CALCULATED PROPERTIES

• Acid pKa: 15.028118
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1132734
• LogD (pH = 7.4): 2.1134646
• Log P: 2.113467
• Molar Refractivity: 60.459 cm^3
• Polarizability: 23.09801 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.107

Product Information

• Purity: 95%