ethyl N-[[2-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]carbamate | 229174-20-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: ethyl N-[[2-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]carbamate
• CAS: 229174-20-3
• 化学式: C₁₉H₁₇IN₄O₄S
• 分子量: 524.339
• InChiKey: JZBKQSFJZMFUIZ-UHFFFAOYSA-N

物化性质

• 熔点：
  130-132 °C
• 密度：
  1.70±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.86
• 重原子数：
  29.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  102.32
• 氢给体数：
  2.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  ethyl N-[[2-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]carbamate 在 一水合肼 作用下， 以 乙醇 为溶剂， 反应 5.25h， 生成 6-[(6-iodo-3-phenyl-4(3H)quinazolinone-2-yl)thiomethyl]-1,2,4,5-tetrazine-3-one
  参考文献：
  名称：

  NOVEL QUINAZOLONE DERIVATIVES AS ANTITUMOR AGENTS

  摘要：

  A novel series of quinazolones bearing 2-benzoylmethylthio 3, 2-benzoylmethylsulfonyl 4, 1,3,4-oxadiazine 6, 1,2,4-triazine 7, ethyl ester 8, pyrazolidine-3,5-dione 9, semicarbazide 10, 1,2,4,5-tetrazine-3-one 11, pyridazine-3,5-dione 12, 13, hydrazonoacetic acid 14, pyridazine-3,6-dione 16, pyrazole 17, 1,2,4-triazine-5-one 18, triazole 19 and thiosemicarbazide 20 have been synthesized. Their structures have been confirmed on the basis of elemental analyses and (IR, H-1-NMR & Mass) spectral data. Preliminary testing for the in vitro antitumor activity of compounds 1, 3, 4, and 15-20 against Ehrlich Ascites Carcinoma cells was carried out. The most active compounds are those of chloroacetylhydrazine derivative 15, pyridazine derivative 16, sulfonyl derivative 4, and triazine derivative 18, respectively.

  DOI：

  10.1080/10426509808029666
• 作为产物：
  描述：

  氯甲酸乙酯 、 2-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetohydrazide 在 N,N-二甲基甲酰胺 作用下， 反应 0.25h， 生成 ethyl N-[[2-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]carbamate
  参考文献：
  名称：

  NOVEL QUINAZOLONE DERIVATIVES AS ANTITUMOR AGENTS

  摘要：

  A novel series of quinazolones bearing 2-benzoylmethylthio 3, 2-benzoylmethylsulfonyl 4, 1,3,4-oxadiazine 6, 1,2,4-triazine 7, ethyl ester 8, pyrazolidine-3,5-dione 9, semicarbazide 10, 1,2,4,5-tetrazine-3-one 11, pyridazine-3,5-dione 12, 13, hydrazonoacetic acid 14, pyridazine-3,6-dione 16, pyrazole 17, 1,2,4-triazine-5-one 18, triazole 19 and thiosemicarbazide 20 have been synthesized. Their structures have been confirmed on the basis of elemental analyses and (IR, H-1-NMR & Mass) spectral data. Preliminary testing for the in vitro antitumor activity of compounds 1, 3, 4, and 15-20 against Ehrlich Ascites Carcinoma cells was carried out. The most active compounds are those of chloroacetylhydrazine derivative 15, pyridazine derivative 16, sulfonyl derivative 4, and triazine derivative 18, respectively.

  DOI：

  10.1080/10426509808029666