2-{[6-(4-bromophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanyl}acetic acid

• ChemBase ID: 249992
• Molecular Formular: C14H9BrN2O2S2
• Molecular Mass: 381.26746
• Monoisotopic Mass: 379.92888154
• SMILES: s1c2c(cc1c1ccc(cc1)Br)ncnc2SCC(=O)O
• Canonical SMILES: OC(=O)CSc1ncnc2c1sc(c2)c1ccc(cc1)Br
• InChI: InChI=1S/C14H9BrN2O2S2/c15-9-3-1-8(2-4-9)11-5-10-13(21-11)14(17-7-16-10)20-6-12(18)19/h1-5,7H,6H2,(H,18,19)
• InChIKey: DJHPOUAVHNJDOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-(4-bromophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[6-(4-bromophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanyl}acetic acid
• Synonyms: {[6-(4-bromophenyl)thieno[3,2-d]pyrimidin-4-yl]thio}acetic acid

Database IDs

• MDL Number: MFCD07329964
• PubChem SID: 164305902
• PubChem CID: 4962846

CALCULATED PROPERTIES

• Acid pKa: 4.212347
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8057907
• LogD (pH = 7.4): 1.0880346
• Log P: 4.113619
• Molar Refractivity: 87.5381 cm^3
• Polarizability: 35.66472 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 4.447

Product Information

• Purity: 95%