HRID2312334

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6422

未命名化合物

HCID6918

3-Thiophenecarboxylic acid

C5H4O2S

HCID8857

Ethyl acetate

C4H8O2

HCID15908

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

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID81531

Diisopropylethylamine

C8H19N

HCID59830422

未命名化合物

PRODUCTS

生成物

结构：O=C(NNC(=O)c1cc2cc(Cl)ncc2[nH]1)c1ccsc1

HCID59830435

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-2750fa80e66a4090b2f266fe773865ae
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

[CH3:41][CH2:42][N:43]=[C:44]=[N:45][CH2:46][CH2:47][CH2:48][N:49]([CH3:50])[CH3:51].[CH3:65][CH2:66][O:67][C:68](=[O:69])[CH3:70].[CH:22]([N:23]([CH2:24][CH3:25])[CH:26]([CH3:27])[CH3:28])([CH3:29])[CH3:30].[Cl:8][c:9]1[cH:10][c:11]2[c:12]([cH:13][n:14]1)[nH:15][c:16]([C:18](=[O:19])[NH:20][NH2:21])[cH:17]2.[F:1][C:2]([F:3])([F:4])[C:5]([OH:6])=[O:7].[O:60]=[CH:61][N:62]([CH3:63])[CH3:64].[OH:31][n:32]1[c:33]2[c:34]([cH:35][cH:36][cH:37][cH:38]2)[n:39][n:40]1.[s:52]1[cH:53][c:54]([C:57](=[O:58])[OH:59])[cH:55][cH:56]1>>[Cl:8][c:9]1[cH:10][c:11]2[c:12]([cH:13][n:14]1)[nH:15][c:16]([C:18](=[O:19])[NH:20][NH:21][C:57]([c:54]1[cH:53][s:52][cH:56][cH:55]1)=[O:58])[cH:17]2