HRID2129315

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6577

Chloroacetyl chloride

C2H2Cl2O

HCID8857

Ethyl acetate

C4H8O2

结构：Cc1ccc(Oc2ccc3nc(N)sc3n2)cc1NC(=O)c1cccc(C(C)(C)C#N)c1

HCID86646000

未命名化合物

PRODUCTS

生成物

结构：Cc1ccc(Oc2ccc3nc(NC(=O)CCl)sc3n2)cc1NC(=O)c1cccc(C(C)(C)C#N)c1

HCID86646001

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-a54796bbef4a4544bd7a407770236b44
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

[CH3:38][N:39]([CH3:40])[CH:41]=[O:42].[CH3:43][CH2:44][O:45][C:46](=[O:47])[CH3:48].[Cl:33][CH2:34][C:35](=[O:36])[Cl:37].[NH2:1][c:2]1[s:3][c:4]2[n:5][c:6]([O:11][c:12]3[cH:13][cH:14][c:15]([CH3:32])[c:16]([NH:18][C:19]([c:20]4[cH:21][c:22]([C:26]([CH3:27])([CH3:28])[C:29]#[N:30])[cH:23][cH:24][cH:25]4)=[O:31])[cH:17]3)[cH:7][cH:8][c:9]2[n:10]1>>[NH:1]([c:2]1[s:3][c:4]2[n:5][c:6]([O:11][c:12]3[cH:13][cH:14][c:15]([CH3:32])[c:16]([NH:18][C:19]([c:20]4[cH:21][c:22]([C:26]([CH3:27])([CH3:28])[C:29]#[N:30])[cH:23][cH:24][cH:25]4)=[O:31])[cH:17]3)[cH:7][cH:8][c:9]2[n:10]1)[C:35]([CH2:34][Cl:33])=[O:36]