N-(1-benzothiophen-5-ylmethyl)-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase ID: 529016
• Molecular Formular: C16H15N3O3S
• Molecular Mass: 329.3736
• Monoisotopic Mass: 329.08341236
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NCc1cc2c(scc2)cc1)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)n(c1=O)C)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C16H15N3O3S/c1-19-15(21)12(9-18-16(19)22)7-14(20)17-8-10-2-3-13-11(6-10)4-5-23-13/h2-6,9H,7-8H2,1H3,(H,17,20)(H,18,22)
• InChIKey: BOABQUXOBSCLTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzothiophen-5-ylmethyl)-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC Traditional name: N-(1-benzothiophen-5-ylmethyl)-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide
• Synonyms: N-(1-benzothien-5-ylmethyl)-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.559215
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.90549004
• LogD (pH = 7.4): 0.90519637
• Log P: 0.9054938
• Molar Refractivity: 86.1611 cm^3
• Polarizability: 33.89146 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.02
• LOG S: -4.18
• Polar Surface Area: 83.96 Å^2
• Rotatable Bonds: 4