5-(2-chlorophenyl)-3-(pyridin-2-ylmethyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 524127
• Molecular Formular: C18H12ClN3OS
• Molecular Mass: 353.82538
• Monoisotopic Mass: 353.0389607
• SMILES: c12c(csc2ncn(c1=O)Cc1ncccc1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1csc2c1c(=O)n(cn2)Cc1ccccn1
• InChI: InChI=1S/C18H12ClN3OS/c19-15-7-2-1-6-13(15)14-10-24-17-16(14)18(23)22(11-21-17)9-12-5-3-4-8-20-12/h1-8,10-11H,9H2
• InChIKey: LEOZFBNHTQQIMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenyl)-3-(pyridin-2-ylmethyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 5-(2-chlorophenyl)-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one
• Synonyms: 5-(2-chlorophenyl)-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7312498
• LogD (pH = 7.4): 3.7343585
• Log P: 3.7343984
• Molar Refractivity: 95.9363 cm^3
• Polarizability: 37.01556 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.93
• LOG S: -2.99
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 3