3-chloro-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxamide

• ChemBase ID: 790983
• Molecular Formular: C15H13ClFN3OS
• Molecular Mass: 337.7996232
• Monoisotopic Mass: 337.04518895
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NCc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CNC(=O)c1sc2c(c1Cl)c(F)ccc2
• InChI: InChI=1S/C15H13ClFN3OS/c1-2-20-8-18-6-9(20)7-19-15(21)14-13(16)12-10(17)4-3-5-11(12)22-14/h3-6,8H,2,7H2,1H3,(H,19,21)
• InChIKey: MHSSDIPXOKWABS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: 3-chloro-N-[(3-ethylimidazol-4-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxamide
• Synonyms: 3-chloro-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.366828
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4331574
• LogD (pH = 7.4): 2.876452
• Log P: 2.9092612
• Molar Refractivity: 85.2687 cm^3
• Polarizability: 32.82227 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.26
• LOG S: -4.45
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4