3-chloro-4-fluoro-N-methyl-N-(pyrazin-2-ylmethyl)-1-benzothiophene-2-carboxamide

• ChemBase ID: 319646
• Molecular Formular: C15H11ClFN3OS
• Molecular Mass: 335.7837432
• Monoisotopic Mass: 335.02953889
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1Cl)c(F)ccc2)Cc1cnccn1
• InChI: InChI=1S/C15H11ClFN3OS/c1-20(8-9-7-18-5-6-19-9)15(21)14-13(16)12-10(17)3-2-4-11(12)22-14/h2-7H,8H2,1H3
• InChIKey: ZXUAOCVJCYXDEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-fluoro-N-methyl-N-(pyrazin-2-ylmethyl)-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: 3-chloro-4-fluoro-N-methyl-N-(pyrazin-2-ylmethyl)-1-benzothiophene-2-carboxamide
• Synonyms: 3-chloro-4-fluoro-N-methyl-N-(2-pyrazinylmethyl)-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3970463
• LogD (pH = 7.4): 2.3970492
• Log P: 2.3970492
• Molar Refractivity: 82.8518 cm^3
• Polarizability: 32.453407 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.86
• LOG S: -4.09
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3