HRID2150772

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8471

Triethylamine

C6H15N

HCID9886

Hexafluorophosphate ion

F6P-

HCID10331

2-Benzofurancarboxylic acid

C9H6O3

HCID130500

未命名化合物

HCID24711866

未命名化合物

PRODUCTS

生成物

结构：COC(=O)c1ccc(SCCNC(=O)c2cc3ccccc3o2)cc1

HCID66687946

Methyl 4-{2-[(benzofuran-2-yl-carbonyl)amino]ethylsulfanyl}benzoate

C19H17NO4S

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-968328ba32884ead98af751c900dbb83
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

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