HRID1234094

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID1140

Toluene

C7H8

HCID20653

2-Methylhexanoic acid

C7H14O2

HCID24386

Thionyl chloride

Cl2OS

HCID3458543

2-methylhexanoyl Chloride

C7H13ClO

HCID11739027

3-Chloro-4-[(6,7-dimethoxy-4-quinolyl)oxy]aniline

C17H15ClN2O3

HCID21890727

未命名化合物

PRODUCTS

生成物

结构：CCCCC(C)C(=O)NC(=S)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(Cl)c1

HCID21890278

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-dab0af84d52d4a14be125d3ce720c614
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

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