propan-2-yl 2-{4-chloro-6-phenylthieno[2,3-d]pyrimidin-2-yl}acetate

• ChemBase ID: 234290
• Molecular Formular: C17H15ClN2O2S
• Molecular Mass: 346.8312
• Monoisotopic Mass: 346.05427641
• SMILES: c12c(cc(s1)c1ccccc1)c(nc(n2)CC(=O)OC(C)C)Cl
• Canonical SMILES: CC(OC(=O)Cc1nc(Cl)c2c(n1)sc(c2)c1ccccc1)C
• InChI: InChI=1S/C17H15ClN2O2S/c1-10(2)22-15(21)9-14-19-16(18)12-8-13(23-17(12)20-14)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3
• InChIKey: DTEQKPOZSKMFOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-{4-chloro-6-phenylthieno[2,3-d]pyrimidin-2-yl}acetate
• IUPAC Traditional name: isopropyl 2-{4-chloro-6-phenylthieno[2,3-d]pyrimidin-2-yl}acetate
• Synonyms: isopropyl (4-chloro-6-phenylthieno[2,3-d]pyrimidin-2-yl)acetate

Database IDs

• MDL Number: MFCD06660714
• PubChem SID: 164290200
• PubChem CID: 3795225

CALCULATED PROPERTIES

• Acid pKa: 19.314318
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.863217
• LogD (pH = 7.4): 4.863217
• Log P: 4.863217
• Molar Refractivity: 91.7064 cm^3
• Polarizability: 36.92375 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%