HRID541592

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID2736989

2-(Methylthio)phenyl isocyanate

C8H7NOS

结构：O=C(Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2)C1CCNCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

HCID86636132

未命名化合物

PRODUCTS

生成物

结构：CSc1ccccc1NC(=O)N1CCC(C(=O)Nc2ccc3cc2CCc2cccc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(O)C(F)(F)F

HCID69018986

未命名化合物

收率 49%

PROCEDURE

实验过程

The desired compound was prepared according to the procedure of Example A9, step H using N-[6-chloro-2,4,8,22-tetraazatetracyclo[14.3.1.1(3,7).1(9,13)]docosa-1(20),3(22),4,6,9(21),10,12,16,18-nonaen-12-yl]piperidine-4-carboxamide bis(trifluoroacetate) and 1-isocyanato-2-(methylthio)benzene as starting materials in 49% yield. LCMS for C32H32ClN7O2S (M+H)+: m/z=614.2.

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-d404665479e04a2ea177d7cd3702bdfb
来源数据集: uspto-grants-2014_10
DOI: 10.6084/m9.figshare.5104873.v1
专利: US08871753B2
来源说明: uspto-grants-2014_10

反应 SMILES

[F:1][C:2]([F:7])([F:6])[C:3]([OH:5])=[O:4].FC(F)(F)C(O)=O.[Cl:15][C:16]1[CH:17]=[N:18][C:19]2[NH:20][C:21]3[CH:22]=[CH:23][CH:24]=[C:25]([CH:46]=3)[CH2:26][CH2:27][C:28]3[CH:36]=[C:32]([NH:33][C:34]=1[N:35]=2)[CH:31]=[CH:30][C:29]=3[NH:37][C:38]([CH:40]1[CH2:45][CH2:44][NH:43][CH2:42][CH2:41]1)=[O:39].[N:47]([C:50]1[CH:55]=[CH:54][CH:53]=[CH:52][C:51]=1[S:56][CH3:57])=[C:48]=[O:49]>>[F:1][C:2]([F:7])([F:6])[C:3]([OH:5])=[O:4].[Cl:15][C:16]1[CH:17]=[N:18][C:19]2[NH:20][C:21]3[CH:22]=[CH:23][CH:24]=[C:25]([CH:46]=3)[CH2:26][CH2:27][C:28]3[CH:36]=[C:32]([NH:33][C:34]=1[N:35]=2)[CH:31]=[CH:30][C:29]=3[NH:37][C:38]([CH:40]1[CH2:45][CH2:44][N:43]([C:48]([NH:47][C:50]2[CH:55]=[CH:54][CH:53]=[CH:52][C:51]=2[S:56][CH3:57])=[O:49])[CH2:42][CH2:41]1)=[O:39]