2-amino-N-[4-(1-benzothiophen-7-yl)-2-fluorophenyl]acetamide

• ChemBase ID: 536556
• Molecular Formular: C16H13FN2OS
• Molecular Mass: 300.3506232
• Monoisotopic Mass: 300.07326227
• SMILES: c12c(c3cc(c(NC(=O)CN)cc3)F)cccc2ccs1
• Canonical SMILES: NCC(=O)Nc1ccc(cc1F)c1cccc2c1scc2
• InChI: InChI=1S/C16H13FN2OS/c17-13-8-11(4-5-14(13)19-15(20)9-18)12-3-1-2-10-6-7-21-16(10)12/h1-8H,9,18H2,(H,19,20)
• InChIKey: AWZQDFRJBINXNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[4-(1-benzothiophen-7-yl)-2-fluorophenyl]acetamide
• IUPAC Traditional name: 2-amino-N-[4-(1-benzothiophen-7-yl)-2-fluorophenyl]acetamide
• Synonyms: 2-amino-N-[4-(1-benzothien-7-yl)-2-fluorophenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.525991
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5798079
• LogD (pH = 7.4): 2.2739608
• Log P: 2.9527783
• Molar Refractivity: 82.9734 cm^3
• Polarizability: 33.50302 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.5
• LOG S: -4.38
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3