3-{thieno[3,2-d]pyrimidin-4-yl}-4H-chromen-4-one

• ChemBase ID: 491591
• Molecular Formular: C15H8N2O2S
• Molecular Mass: 280.30122
• Monoisotopic Mass: 280.03064851
• SMILES: c1(c(=O)c2c(oc1)cccc2)c1c2sccc2ncn1
• Canonical SMILES: O=c1c2ccccc2occ1c1ncnc2c1scc2
• InChI: InChI=1S/C15H8N2O2S/c18-14-9-3-1-2-4-12(9)19-7-10(14)13-15-11(5-6-20-15)16-8-17-13/h1-8H
• InChIKey: CSFPORUBUDXHEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{thieno[3,2-d]pyrimidin-4-yl}-4H-chromen-4-one
• IUPAC Traditional name: 3-{thieno[3,2-d]pyrimidin-4-yl}chromen-4-one
• Synonyms: 3-thieno[3,2-d]pyrimidin-4-yl-4H-chromen-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0617828
• LogD (pH = 7.4): 3.0617836
• Log P: 3.0617836
• Molar Refractivity: 75.0006 cm^3
• Polarizability: 29.665186 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.15
• LOG S: -3.08
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 1