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

• ChemBase ID: 746537
• Molecular Formular: C14H10N2O3S
• Molecular Mass: 286.3058
• Monoisotopic Mass: 286.04121319
• SMILES: c12c(=O)n(cnc1scc2)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=c1n(cnc2c1ccs2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H10N2O3S/c17-14-10-3-4-20-13(10)15-7-16(14)6-9-1-2-11-12(5-9)19-8-18-11/h1-5,7H,6,8H2
• InChIKey: DKMYZUWBKWRCNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2418702
• LogD (pH = 7.4): 2.2425537
• Log P: 2.2425623
• Molar Refractivity: 74.4413 cm^3
• Polarizability: 27.626575 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.64
• LOG S: -2.69
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2