3-[(5-fluoroquinazolin-4-yl)amino]-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 541305
• Molecular Formular: C12H10FN3O2S
• Molecular Mass: 279.2901032
• Monoisotopic Mass: 279.0477758
• SMILES: S1(=O)(=O)CC(Nc2c3c(F)cccc3ncn2)C=C1
• Canonical SMILES: Fc1cccc2c1c(ncn2)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C12H10FN3O2S/c13-9-2-1-3-10-11(9)12(15-7-14-10)16-8-4-5-19(17,18)6-8/h1-5,7-8H,6H2,(H,14,15,16)
• InChIKey: ARSGXVJVRPTGLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-fluoroquinazolin-4-yl)amino]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-[(5-fluoroquinazolin-4-yl)amino]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-5-fluoroquinazolin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.626624
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.65602744
• LogD (pH = 7.4): 0.7302129
• Log P: 0.7312485
• Molar Refractivity: 69.9853 cm^3
• Polarizability: 27.449436 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.69
• LOG S: -1.75
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 2