HRID1545545

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID31374

Dimethylacetamide

C4H9NO

HCID65578

Ethanedioyl dichloride

C2Cl2O2

HCID66810425

4-Chloro-3-(1-cyano-1-methylethyl)benzoic acid

C11H10ClNO2

结构：CC(=O)Nc1nc2ccc(Oc3ccc(F)c(N)c3)nc2s1

HCID86646025

未命名化合物

PRODUCTS

生成物

结构：CC(=O)Nc1nc2ccc(Oc3ccc(F)c(NC(=O)c4ccc(Cl)c(C(C)(C)C#N)c4)c3)nc2s1

HCID59507054

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-80ec28e605924c15b3958a0130d9254b
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

[CH3:16][N:17]([CH3:18])[CH:19]=[O:20].[CH3:50][N:51]([CH3:52])[C:53](=[O:54])[CH3:55].[Cl:1][c:2]1[c:3]([C:11]([CH3:12])([CH3:13])[C:14]#[N:15])[cH:4][c:5]([C:6](=[O:7])[OH:8])[cH:9][cH:10]1.[Cl:44][C:45]([C:46]([Cl:47])=[O:48])=[O:49].[NH2:21][c:22]1[cH:23][c:24]([O:25][c:26]2[cH:27][cH:28][c:29]3[c:30]([n:31]2)[s:32][c:33]([NH:35][C:36]([CH3:37])=[O:38])[n:34]3)[cH:39][cH:40][c:41]1[F:42].[OH2:43]>>[Cl:1][c:2]1[c:3]([C:11]([CH3:12])([CH3:13])[C:14]#[N:15])[cH:4][c:5]([C:6](=[O:8])[NH:21][c:22]2[cH:23][c:24]([O:25][c:26]3[cH:27][cH:28][c:29]4[c:30]([n:31]3)[s:32][c:33]([NH:35][C:36]([CH3:37])=[O:38])[n:34]4)[cH:39][cH:40][c:41]2[F:42])[cH:9][cH:10]1