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

• ChemBase ID: 249368
• Molecular Formular: C11H7ClN2S2
• Molecular Mass: 266.76968
• Monoisotopic Mass: 265.97391791
• SMILES: c1(c2c(sc1)ncnc2Cl)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1csc2c1c(Cl)ncn2
• InChI: InChI=1S/C11H7ClN2S2/c1-6-2-3-8(16-6)7-4-15-11-9(7)10(12)13-5-14-11/h2-5H,1H3
• InChIKey: ITIUIBIWJBIINO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655745
• PubChem SID: 164305278
• PubChem CID: 4962320

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.187677
• LogD (pH = 7.4): 4.1876783
• Log P: 4.1876783
• Molar Refractivity: 68.9635 cm^3
• Polarizability: 27.379644 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 3.867

Product Information

• Purity: 95%