3-(2,1,3-benzoxadiazol-5-ylmethyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 587186
• Molecular Formular: C13H8N4O2S
• Molecular Mass: 284.29322
• Monoisotopic Mass: 284.03679652
• SMILES: c12c(=O)n(cnc1scc2)Cc1cc2c(non2)cc1
• Canonical SMILES: O=c1n(cnc2c1ccs2)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C13H8N4O2S/c18-13-9-3-4-20-12(9)14-7-17(13)6-8-1-2-10-11(5-8)16-19-15-10/h1-5,7H,6H2
• InChIKey: ZAYSHZZUQGNHSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,1,3-benzoxadiazol-5-ylmethyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-(2,1,3-benzoxadiazol-5-ylmethyl)thieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-(2,1,3-benzoxadiazol-5-ylmethyl)thieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9685595
• LogD (pH = 7.4): 1.9693416
• Log P: 1.9693515
• Molar Refractivity: 74.7512 cm^3
• Polarizability: 27.779594 Å^3
• Polar Surface Area: 71.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.7
• LOG S: -2.72
• Polar Surface Area: 73.81 Å^2
• Rotatable Bonds: 2