4-(2-chlorophenyl)thieno[2,3-d]pyrimidine

• ChemBase ID: 548463
• Molecular Formular: C12H7ClN2S
• Molecular Mass: 246.71538
• Monoisotopic Mass: 246.00184691
• SMILES: c12c(c3c(Cl)cccc3)ncnc1scc2
• Canonical SMILES: Clc1ccccc1c1ncnc2c1ccs2
• InChI: InChI=1S/C12H7ClN2S/c13-10-4-2-1-3-8(10)11-9-5-6-16-12(9)15-7-14-11/h1-7H
• InChIKey: YJVKXERIKSCDOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chlorophenyl)thieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-(2-chlorophenyl)thieno[2,3-d]pyrimidine
• Synonyms: 4-(2-chlorophenyl)thieno[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9303374
• LogD (pH = 7.4): 3.9303427
• Log P: 3.9303427
• Molar Refractivity: 65.584 cm^3
• Polarizability: 26.887503 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.48
• LOG S: -3.97
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1