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

• ChemBase ID: 250831
• Molecular Formular: C10H10ClN3O2S
• Molecular Mass: 271.7233
• Monoisotopic Mass: 271.01822526
• SMILES: c12c(ncn(c1=O)NC(=O)CCl)sc(c2C)C
• Canonical SMILES: Cc1c(C)sc2c1c(=O)n(NC(=O)CCl)cn2
• InChI: InChI=1S/C10H10ClN3O2S/c1-5-6(2)17-9-8(5)10(16)14(4-12-9)13-7(15)3-11/h4H,3H2,1-2H3,(H,13,15)
• InChIKey: HUKSGJMBPODEQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07688006
• PubChem SID: 164306741
• PubChem CID: 7131549

CALCULATED PROPERTIES

• Acid pKa: 6.830012
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7607787
• LogD (pH = 7.4): 1.2582726
• Log P: 1.7783563
• Molar Refractivity: 66.8817 cm^3
• Polarizability: 24.103992 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 0.126

Product Information

• Purity: 95%