HRID285234

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID402

Hydrogen sulfide

H2S

HCID962

Water

H2O

HCID1049

Pyridine

C5H5N

HCID8471

Triethylamine

C6H15N

HCID8857

Ethyl acetate

C4H8O2

结构：N#Cc1ccc(S(=O)(=O)NCCCN2CCN(CC(=O)OC(c3ccccc3)c3ccccc3)C(=O)C2=O)cc1

HCID54344221

未命名化合物

PRODUCTS

生成物

结构：NC(=S)c1ccc(S(=O)(=O)NCCCN2CCN(CC(=O)OC(c3ccccc3)c3ccccc3)C(=O)C2=O)cc1

HCID54290528

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-342b187b6059442ea718e89c87f88d28
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

[C:2](#[N:3])[c:4]1[cH:5][cH:6][c:7]([S:10](=[O:11])(=[O:12])[NH:13][CH2:14][CH2:15][CH2:16][N:17]2[C:18](=[O:41])[C:19](=[O:40])[N:20]([CH2:23][C:24](=[O:25])[O:26][CH:27]([c:28]3[cH:29][cH:30][cH:31][cH:32][cH:33]3)[c:34]3[cH:35][cH:36][cH:37][cH:38][cH:39]3)[CH2:21][CH2:22]2)[cH:8][cH:9]1.[CH3:42][CH2:43][N:44]([CH2:45][CH3:46])[CH2:47][CH3:48].[CH3:51][CH2:52][O:53][C:54](=[O:55])[CH3:56].[ClH:49].[OH2:50].[SH2:1].[cH:57]1[cH:58][cH:59][n:60][cH:61][cH:62]1>>[S:1]=[C:2]([NH2:3])[c:4]1[cH:5][cH:6][c:7]([S:10](=[O:11])(=[O:12])[NH:13][CH2:14][CH2:15][CH2:16][N:17]2[C:18](=[O:41])[C:19](=[O:40])[N:20]([CH2:23][C:24](=[O:25])[O:26][CH:27]([c:28]3[cH:29][cH:30][cH:31][cH:32][cH:33]3)[c:34]3[cH:35][cH:36][cH:37][cH:38][cH:39]3)[CH2:21][CH2:22]2)[cH:8][cH:9]1