HRID112236

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID14284

N,N-Dimethylpyridin-4-amine

C7H10N2

HCID15908

1-Ethyl-3-(3'-dimethylaminopropyl)carbodiimide

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID4130336

4-(Thiophen-3-yl)aniline

C10H9NS

结构：O=C(O)CC(=O)N1CCN(C(=O)c2ccccc2Br)CC1

HCID57875801

未命名化合物

PRODUCTS

生成物

结构：O=C(CC(=O)N1CCN(C(=O)c2ccccc2Br)CC1)Nc1ccc(-c2ccsc2)cc1

HCID44231800

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6518efdf2b204009835b9e96f3078491
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[Br:1][c:2]1[c:3]([C:4](=[O:5])[N:6]2[CH2:7][CH2:8][N:9]([C:12]([CH2:13][C:14](=[O:15])[OH:16])=[O:17])[CH2:10][CH2:11]2)[cH:18][cH:19][cH:20][cH:21]1.[CH3:22][CH2:23][N:24]=[C:25]=[N:26][CH2:27][CH2:28][CH2:29][N:30]([CH3:31])[CH3:32].[CH3:55][N:56]([c:57]1[cH:58][cH:59][n:60][cH:61][cH:62]1)[CH3:63].[O:64]=[CH:65][N:66]([CH3:67])[CH3:68].[OH2:69].[OH:33][n:34]1[c:35]2[c:36]([cH:37][cH:38][cH:39][cH:40]2)[n:41][n:42]1.[s:43]1[cH:44][c:45](-[c:48]2[cH:49][cH:50][c:51]([NH2:54])[cH:52][cH:53]2)[cH:46][cH:47]1>>[Br:1][c:2]1[c:3]([C:4](=[O:5])[N:6]2[CH2:7][CH2:8][N:9]([C:12]([CH2:13][C:14](=[O:16])[NH:54][c:51]3[cH:50][cH:49][c:48](-[c:45]4[cH:44][s:43][cH:47][cH:46]4)[cH:53][cH:52]3)=[O:17])[CH2:10][CH2:11]2)[cH:18][cH:19][cH:20][cH:21]1