2-methyl-6-phenylthieno[2,3-d]pyrimidine-4-thiol

• ChemBase ID: 231207
• Molecular Formular: C13H10N2S2
• Molecular Mass: 258.3619
• Monoisotopic Mass: 258.02854033
• SMILES: c12c(cc(s1)c1ccccc1)c(nc(n2)C)S
• Canonical SMILES: Cc1nc(S)c2c(n1)sc(c2)c1ccccc1
• InChI: InChI=1S/C13H10N2S2/c1-8-14-12(16)10-7-11(17-13(10)15-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15,16)
• InChIKey: QFLDTIPXOYTUJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-phenylthieno[2,3-d]pyrimidine-4-thiol
• IUPAC Traditional name: 2-methyl-6-phenylthieno[2,3-d]pyrimidine-4-thiol
• Synonyms: 2-Methyl-6-phenyl-thieno[2,3-d]pyrimidine-4-thiol

Database IDs

• MDL Number: MFCD03988544
• PubChem SID: 164287117
• PubChem CID: 705289

CALCULATED PROPERTIES

• Acid pKa: 7.929572
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.029631
• LogD (pH = 7.4): 3.923333
• Log P: 4.0311937
• Molar Refractivity: 73.883 cm^3
• Polarizability: 29.871382 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 250°C
• Hydrophobicity(logP): 4.493

Product Information

• Purity: 95%