2-methyl-5-(thiophen-2-yl)thieno[2,3-d]pyrimidine-4-thiol

• ChemBase ID: 233112
• Molecular Formular: C11H8N2S3
• Molecular Mass: 264.38962
• Monoisotopic Mass: 263.98496127
• SMILES: c12c(nc(nc2S)C)scc1c1sccc1
• Canonical SMILES: Cc1nc(S)c2c(n1)scc2c1cccs1
• InChI: InChI=1S/C11H8N2S3/c1-6-12-10(14)9-7(5-16-11(9)13-6)8-3-2-4-15-8/h2-5H,1H3,(H,12,13,14)
• InChIKey: RXHAWENUDTUMBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(thiophen-2-yl)thieno[2,3-d]pyrimidine-4-thiol
• IUPAC Traditional name: 2-methyl-5-(thiophen-2-yl)thieno[2,3-d]pyrimidine-4-thiol
• Synonyms: 2-methyl-5-thien-2-ylthieno[2,3-d]pyrimidine-4-thiol

Database IDs

• MDL Number: MFCD04633474
• PubChem SID: 164289022
• PubChem CID: 2416646

CALCULATED PROPERTIES

• Polarizability: 28.49472 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 7.7591662
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7663882
• LogD (pH = 7.4): 3.6178455
• Log P: 3.7686946
• Molar Refractivity: 70.9888 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.146

Product Information

• Purity: 95%