N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase ID: 767315
• Molecular Formular: C14H13N3O4S
• Molecular Mass: 319.33572
• Monoisotopic Mass: 319.06267691
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Cn1c(=O)c2c(nc1)cccc2
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C14H13N3O4S/c18-13(16-10-5-6-22(20,21)8-10)7-17-9-15-12-4-2-1-3-11(12)14(17)19/h1-6,9-10H,7-8H2,(H,16,18)
• InChIKey: GOTQQDQINOSSFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC Traditional name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-(4-oxoquinazolin-3-yl)acetamide
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-(4-oxo-3(4H)-quinazolinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.5971985
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0617546
• LogD (pH = 7.4): -1.0606338
• Log P: -1.060617
• Molar Refractivity: 81.0607 cm^3
• Polarizability: 30.547842 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.24
• LOG S: -1.78
• Polar Surface Area: 98.13 Å^2
• Rotatable Bonds: 3