Ethanol → 4-[{2-[4-(6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3(4H)-yl)-2-methoxyphenoxy]ethyl}(methyl)amino]benzonitrile

HRID 114751Notes

Reaction equation

HRID 114751 reaction equation
[C:50](=[O:51])([O-:52])[O-:53].[CH2:56]([OH:57])[CH3:58].[Cl:1][c:2]1[cH:3][cH:4][c:5](-[c:8]2[cH:9][c:10]3[n:11][cH:12][n:13](-[c:18]4[cH:19][c:20]([O:25][CH3:26])[c:21]([OH:24])[cH:22][cH:23]4)[c:14](=[O:17])[c:15]3[s:16]2)[cH:6][cH:7]1.[Cs+:54].[Cs+:55].[O:60]=[CH:61][N:62]([CH3:63])[CH3:64].[OH2:59].[c:27]1([CH3:28])[cH:29][cH:30][c:31]([S:32]([O:33][CH2:37][CH2:38][N:39]([c:40]2[cH:41][cH:42][c:43]([C:46]#[N:47])[cH:44][cH:45]2)[CH3:48])(=[O:34])=[O:35])[cH:36][cH:49]1>>[Cl:1][c:2]1[cH:3][cH:4][c:5](-[c:8]2[cH:9][c:10]3[n:11][cH:12][n:13](-[c:18]4[cH:19][c:20]([O:25][CH3:26])[c:21]([O:24][CH2:37][CH2:38][N:39]([c:40]5[cH:41][cH:42][c:43]([C:46]#[N:47])[cH:44][cH:45]5)[CH3:48])[cH:22][cH:23]4)[c:14](=[O:17])[c:15]3[s:16]2)[cH:6][cH:7]1

Participants

8

Reactant 7

HCID 702EthanolHCID 962WaterHCID 6228DimethylformamideHCID 19660Carbonate IonHCID 104967Cesium cation2×HCID 589808956-(4-chlorophenyl)-3-(4-hydroxy-3-methoxyphenyl)thieno[3,2-d]pyrimidin-4(3H)-oneHCID 862220742-[4-Cyano(methyl)anilino]ethyl p-toluenesulfonate

Product 1

HCID 589807804-[{2-[4-(6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3(4H)-yl)-2-methoxyphenoxy]ethyl}(methyl)amino]benzonitrile

Sources & evidence

ORD record
ord-a3cfb29d6b8746c396c4e582f35cb890
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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