HRID1211509

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID12162

Benzonitrile, 4-bromo-

C7H4BrN

HCID178435102

未命名化合物

结构：CC(NC1=NC(=O)C(C)(c2ccc(C#N)cc2)S1)c1ccccc1C(F)(F)F

HCID178463620

未命名化合物

PRODUCTS

生成物

结构：CC(NC1=NC(=O)C(C)(c2ccc(C#N)cc2)S1)c1ccccc1Cl

HCID178463621

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f991bb459d9746778276d3313053e29d
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

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