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

• ChemBase ID: 232939
• Molecular Formular: C11H7ClN2S2
• Molecular Mass: 266.76968
• Monoisotopic Mass: 265.97391791
• SMILES: c12c(nc(nc2Cl)C)scc1c1sccc1
• Canonical SMILES: Cc1nc(Cl)c2c(n1)scc2c1cccs1
• InChI: InChI=1S/C11H7ClN2S2/c1-6-13-10(12)9-7(5-16-11(9)14-6)8-3-2-4-15-8/h2-5H,1H3
• InChIKey: ZUAGGEDCVROTRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06368755
• PubChem SID: 164288849
• PubChem CID: 2446573

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9220834
• LogD (pH = 7.4): 3.9220967
• Log P: 3.9220967
• Molar Refractivity: 68.5316 cm^3
• Polarizability: 27.38274 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.867

Product Information

• Purity: 95%