4-chloro-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine

• ChemBase ID: 232915
• Molecular Formular: C13H9ClN2OS
• Molecular Mass: 276.74136
• Monoisotopic Mass: 276.0124116
• SMILES: c12c(csc1ncnc2Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1csc2c1c(Cl)ncn2
• InChI: InChI=1S/C13H9ClN2OS/c1-17-9-4-2-8(3-5-9)10-6-18-13-11(10)12(14)15-7-16-13/h2-7H,1H3
• InChIKey: MZBKUNFWNKYKSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine
• Synonyms: 4-chloro-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD01831011
• PubChem SID: 164288825
• PubChem CID: 708734

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6069968
• LogD (pH = 7.4): 3.6069982
• Log P: 3.6069982
• Molar Refractivity: 73.4805 cm^3
• Polarizability: 29.463766 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 3.444

Product Information

• Purity: 95%