HRID2128261

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8028

Tetrahydrofuran

C4H8O

HCID520301

2,2,2-trifluoro-N-methylethanamine

C3H6F3N

结构：N#Cc1c(Cl)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCO)cc1

HCID86643847

未命名化合物

PRODUCTS

生成物

结构：CN(CC(F)(F)F)c1nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c(-c2ccc(OCCO)cc2)c1C#N

HCID68764724

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-5d514ff737354b39a8424120f4df5e6e
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

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