ethyl 4-ethoxycarbonylmethylthio-5-formyl-6,7-dihydro-3-methylthiobenzo[c]thiophene-1-carboxylate

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩类
• 英文名称: ethyl 4-ethoxycarbonylmethylthio-5-formyl-6,7-dihydro-3-methylthiobenzo[c]thiophene-1-carboxylate
• 英文别名: ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-5-formyl-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carboxylate
• 化学式: C₁₇H₂₀O₅S₃
• 分子量: 400.541
• InChiKey: JHNLGLJKPSDOBH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  25
• 可旋转键数：
  10
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  149
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  ethyl 4-ethoxycarbonylmethylthio-5-formyl-6,7-dihydro-3-methylthiobenzo[c]thiophene-1-carboxylate 在 水 、 乙酸乙酯 、 碳酸氢钠 、 magnesium sulfate 、 ethyl acetate n-hexane 作用下， 以 乙酸酐 为溶剂， 反应 11.0h， 以v/v) to yield diethyl 4,5-dihydro-8-methylthiobenzo[2,1-c:3,4-b′]dithiophene-2,6-dicarboxylate (0.15 g, 52%), which的产率得到Diethyl 4,5-dihydro-8-(methylthio)benzo<2,1-b:3,4-c>dithiophene-2,6-dicarboxylate
  参考文献：
  名称：

  Condensed 4,5,6,7-tetrahydrobenzo[C]thiopenes as enhancer for cell differentiation induction factor action

  摘要：

  一种化合物由以下的公式所代表：其中X代表硫原子或氧原子；Y代表可选氧化的硫原子或氧原子；Z代表单键或二价碳氢基团；R1代表可选取代的碳氢基团；R2代表可选酰胺化或酯化的羧基；环A代表可选取代的芳香5元杂环环；或其盐。上述公式的化合物具有细胞分化诱导因子增强活性和抗基质金属蛋白酶活性，并且在预防和治疗骨疾病如骨质疏松、骨折、骨关节炎和类风湿性关节炎、动脉硬化、癌症转移和基于神经退行性的疾病中有用。

  公开号：

  US06391905B1
• 作为产物：
  描述：

  巯基乙酸乙酯 、 Ethyl 4-chloro-5-formyl-6,7-dihydro-3-(methylthio)benzothiophene-1-carboxylate 在 吡啶 、 三乙胺 作用下， 以81%的产率得到ethyl 4-ethoxycarbonylmethylthio-5-formyl-6,7-dihydro-3-methylthiobenzo[c]thiophene-1-carboxylate
  参考文献：
  名称：

  Condensed 4,5,6,7-tetrahydrobenzo[C]thiophenes as enhancer for cell

  摘要：

  公式表示的化合物：##STR1##其中X代表硫原子或氧原子；Y代表一个可氧化的硫原子或氧原子；Z代表一个键或二价碳氢基团；R.sup.1代表一个可取代的碳氢基团；R.sup.2代表一个可酰胺化或酯化的羧基团；环A代表一个可取代的芳香5-成员杂环；或其盐。上述公式的化合物具有细胞分化诱导因子活性增强作用和抗基质金属蛋白酶活性，并且在预防和治疗骨疾病如骨质疏松症、骨折、骨关节炎和类风湿性关节炎、动脉硬化、癌症转移以及基于神经退行性的疾病方面具有用处。

  公开号：

  US06066658A1

文献信息

• Condensed 4,5,6,7-tetrahydrobenzo&lsqb;C&rsqb;thiophenes as enhancer for cell differentiation induction factor action
  申请人：Takeda Chemical Industries, Ltd.

  公开号：US06242471B1

  公开（公告）日：2001-06-05

  A compound represented by the formula: wherein X represents a sulfur atom or an oxygen atom; Y represents an optionally oxidized sulfur atom or an oxygen atom; Z represents a bond or a divalent hydrocarbon group; R1 represents an optionally substituted hydrocarbon group; R2 represents an optionally amidated or esterified carboxyl group; ring A represents an optionally substituted aromatic 5-membered heterocyclic ring; or a salt thereof. A compound of the above formula possesses cell differentiation inducing factor action-enhancing activity and anti-matrix metalloprotease activity and that is useful in the prevention and treatment of bone diseases such as osteoporosis, bone fractures, osteoarthritis and rheumatoid arthritis, arteriosclerosis, cancer metastasis, and diseases based on nerve degeneration.

  一种化合物的化学式为：其中X代表硫原子或氧原子；Y代表可选氧化的硫原子或氧原子；Z代表一个键或二价的碳氢基团；R1代表可选取代的碳氢基团；R2代表可选酰胺化或酯化的羧基；环A代表可选取代的芳香5-成员杂环；或其盐。上述化合物具有细胞分化诱导因子增强活性和抗基质金属蛋白酶活性，对预防和治疗骨疾病如骨质疏松症、骨折、骨关节炎和类风湿性关节炎、动脉硬化、癌症转移以及神经退行性疾病等具有用处。
• Condensed 4,5,6,7-tetrahydrobenzo&lsqb;C&rsqb;thiophenes as enhancer for cell differentation induction factor action
  申请人：Takeda Chemical Industries, Ltd.

  公开号：US06489351B1

  公开（公告）日：2002-12-03

  A compound represented by the formula: wherein X represents a sulfur atom or an oxygen atom; Y represents an optionally oxidized sulfur atom or an oxygen atom; Z represents a bond or a divalent hydrocarbon group; R1 represents an optionally substituted hydrocarbon group; R2 represents an optionally amidated or esterified carboxyl group; ring A represents an optionally substituted aromatic 5-membered heterocyclic ring; or a salt thereof. A compound of the above formula possesses cell differentiation inducing factor action-enhancing activity and anti-matrix metalloprotease activity and that is useful in the prevention and treatment of bone diseases such as osteoporosis, bone fractures, osteoarthritis and rheumatoid arthritis, arteriosclerosis, cancer metastasis, and diseases based on nerve degeneration.

  一种化合物的化学式为：其中X代表硫原子或氧原子；Y代表可选氧化的硫原子或氧原子；Z代表键或二价碳氢基团；R1代表可选取代的碳氢基团；R2代表可选酰胺化或酯化的羧基；环A代表可选取代的芳香5元杂环；或其盐。上述化合物具有细胞分化诱导因子作用增强活性和抗基质金属蛋白酶活性，可用于预防和治疗骨疾病，如骨质疏松症，骨折，骨关节炎和类风湿性关节炎，动脉硬化，癌症转移和基于神经退化的疾病。
• Condensed 4,5,6,7-tetrahydrobenzo&lsqb;C&rsqb;thiopenes as enhancer for cell differentiation induction factor action
  申请人：Takeda Chemical Industries, Ltd.

  公开号：US06391905B1

  公开（公告）日：2002-05-21

  A compound represented by the formula: wherein X represents a sulfur atom or an oxygen atom; Y represents an optionally oxidized sulfur atom or an oxygen atom; Z represents a bond or a divalent hydrocarbon group; R1 represents an optionally substituted hydrocarbon group; R2 represents an optionally amidated or esterified carboxyl group; ring A represents an optionally substituted aromatic 5-membered heterocyclic ring; or a salt thereof. A compound of the above formula possesses cell differentiation inducing factor action-enhancing activity and anti-matrix metalloprotease activity and that is useful in the prevention and treatment of bone diseases such as osteoporosis, bone fractures, osteoarthritis and rheumatoid arthritis, arteriosclerosis, cancer metastasis, and diseases based on nerve degeneration.

  一种化合物由以下的公式所代表：其中X代表硫原子或氧原子；Y代表可选氧化的硫原子或氧原子；Z代表单键或二价碳氢基团；R1代表可选取代的碳氢基团；R2代表可选酰胺化或酯化的羧基；环A代表可选取代的芳香5元杂环环；或其盐。上述公式的化合物具有细胞分化诱导因子增强活性和抗基质金属蛋白酶活性，并且在预防和治疗骨疾病如骨质疏松、骨折、骨关节炎和类风湿性关节炎、动脉硬化、癌症转移和基于神经退行性的疾病中有用。
• CONDENSED 4,5,6,7-TETRAHYDROBENZO C]THIOPHENES AS ENHANCER FOR CELL DIFFERENTIATION INDUCTION FACTOR ACTION
  申请人：Takeda Chemical Industries, Ltd.

  公开号：EP0931074B1

  公开（公告）日：2003-05-07
• US6066658A
  申请人：——

  公开号：US6066658A

  公开（公告）日：2000-05-23