N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-2-[5-oxo-2-(thiophen-2-yl)cyclopent-1-en-1-yl]acetamide

• ChemBase ID: 520009
• Molecular Formular: C17H17N3O3S
• Molecular Mass: 343.40018
• Monoisotopic Mass: 343.09906242
• SMILES: C1(=C(c2sccc2)CCC1=O)CC(=O)NCCc1cc(=O)[nH]cn1
• Canonical SMILES: O=C(CC1=C(CCC1=O)c1cccs1)NCCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C17H17N3O3S/c21-14-4-3-12(15-2-1-7-24-15)13(14)9-17(23)18-6-5-11-8-16(22)20-10-19-11/h1-2,7-8,10H,3-6,9H2,(H,18,23)(H,19,20,22)
• InChIKey: URWPFVSTFVZUDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-2-[5-oxo-2-(thiophen-2-yl)cyclopent-1-en-1-yl]acetamide
• IUPAC Traditional name: N-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]-2-[5-oxo-2-(thiophen-2-yl)cyclopent-1-en-1-yl]acetamide
• Synonyms: N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-2-[5-oxo-2-(2-thienyl)cyclopent-1-en-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.431183
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.58266914
• LogD (pH = 7.4): 0.57919353
• Log P: 0.58275676
• Molar Refractivity: 92.1751 cm^3
• Polarizability: 34.326454 Å^3
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.43
• LOG S: -2.65
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 6