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3-(1,1-dioxo-7-methyl-1,4-dihydrobenzo[1,2,4]thiadiazin-3-yl)-acetic acid ethyl ester | 477932-76-6

中文名称
——
中文别名
——
英文名称
3-(1,1-dioxo-7-methyl-1,4-dihydrobenzo[1,2,4]thiadiazin-3-yl)-acetic acid ethyl ester
英文别名
——
3-(1,1-dioxo-7-methyl-1,4-dihydrobenzo[1,2,4]thiadiazin-3-yl)-acetic acid ethyl ester化学式
CAS
477932-76-6
化学式
C12H14N2O4S
mdl
——
分子量
282.32
InChiKey
BZDBXQVMENVSLQ-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

计算性质

  • 辛醇/水分配系数(LogP):
    1.46
  • 重原子数:
    19.0
  • 可旋转键数:
    3.0
  • 环数:
    2.0
  • sp3杂化的碳原子比例:
    0.33
  • 拓扑面积:
    84.83
  • 氢给体数:
    1.0
  • 氢受体数:
    5.0

反应信息

  • 作为反应物:
    描述:
    3-(1,1-dioxo-7-methyl-1,4-dihydrobenzo[1,2,4]thiadiazin-3-yl)-acetic acid ethyl ester1-苄基-1H-吡啶并[2,3-d][1,3]噁嗪-2,4-二酮 在 sodium hydride 、 溶剂黄146 作用下, 以 四氢呋喃 为溶剂, 生成 1-benzyl-4-hydroxy-3-(7-methyl-1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2(1H)-one
    参考文献:
    名称:
    Inhibitors of HCV NS5B polymerase: Synthesis and structure–activity relationships of N-1-benzyl and N-1-[3-methylbutyl]-4-hydroxy-1,8-naphthyridon-3-yl benzothiadiazine analogs containing substituents on the aromatic ring
    摘要:
    A series of non-nucleoside HCV NS5B polymerase inhibitors based on the N-1-benzyl or N-1-[3-methylbutyl]-4-hydroxy-1,8-naphthyridon-3-yl benzothiadiazine core substituted in the D-ring aromatic moiety have been prepared and evaluated. Aromatic substituents extending from position 7 of the D-ring exhibited excellent potency against both genotypes 1a and 1b. (c) 2006 Elsevier Ltd. All rights reserved.
    DOI:
    10.1016/j.bmcl.2006.04.022
  • 作为产物:
    参考文献:
    名称:
    Inhibitors of HCV NS5B polymerase: Synthesis and structure–activity relationships of N-1-benzyl and N-1-[3-methylbutyl]-4-hydroxy-1,8-naphthyridon-3-yl benzothiadiazine analogs containing substituents on the aromatic ring
    摘要:
    A series of non-nucleoside HCV NS5B polymerase inhibitors based on the N-1-benzyl or N-1-[3-methylbutyl]-4-hydroxy-1,8-naphthyridon-3-yl benzothiadiazine core substituted in the D-ring aromatic moiety have been prepared and evaluated. Aromatic substituents extending from position 7 of the D-ring exhibited excellent potency against both genotypes 1a and 1b. (c) 2006 Elsevier Ltd. All rights reserved.
    DOI:
    10.1016/j.bmcl.2006.04.022
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文献信息

  • Substituted benzothiadizine inhibitors of Hepatitis C virus polymerase
    作者:Antony N. Shaw、Rosanna Tedesco、Ramesh Bambal、Deping Chai、Nestor O. Concha、Michael G. Darcy、Dashyant Dhanak、Kevin J. Duffy、Duke M. Fitch、Adam Gates、Victor K. Johnston、Richard M. Keenan、Juili Lin-Goerke、Nannan Liu、Robert T. Sarisky、Kenneth J. Wiggall、Michael N. Zimmerman
    DOI:10.1016/j.bmcl.2009.05.091
    日期:2009.8
    The synthesis and optimisation of HCV NS5B polymerase inhibitors with improved potency versus the existing compound 1 is described. Substitution in the benzothiadiazine portion of the molecule, furnishing improvement in potency in the high protein Replicon assay, is highlighted, culminating in the discovery of 12h, a highly potent oxyacetamide derivative. (C) 2009 Elsevier Ltd. All rights reserved.
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