2-chloro-N-(3-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}phenyl)acetamide

• ChemBase ID: 248660
• Molecular Formular: C16H14ClN3O2S
• Molecular Mass: 347.81926
• Monoisotopic Mass: 347.04952538
• SMILES: c12c(c(=O)[nH]c(n1)c1cc(NC(=O)CCl)ccc1)c(c(s2)C)C
• Canonical SMILES: ClCC(=O)Nc1cccc(c1)c1[nH]c(=O)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C16H14ClN3O2S/c1-8-9(2)23-16-13(8)15(22)19-14(20-16)10-4-3-5-11(6-10)18-12(21)7-17/h3-6H,7H2,1-2H3,(H,18,21)(H,19,20,22)
• InChIKey: ZTSIIDSSRFPHES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}phenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3-{5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl}phenyl)acetamide
• Synonyms: 2-chloro-N-[3-(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)phenyl]acetamide

Database IDs

• MDL Number: MFCD06655558
• PubChem SID: 164304570
• PubChem CID: 2545755

CALCULATED PROPERTIES

• Acid pKa: 10.931033
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.50822
• LogD (pH = 7.4): 3.5082738
• Log P: 3.5083892
• Molar Refractivity: 94.0398 cm^3
• Polarizability: 33.54539 Å^3
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.0

Product Information

• Purity: 95%