Potassium Cation → 7-(4-(4-(bis(4-chlorophenyl)-methyl)piperazin-1-yl)butyryl)-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5(4H)-one

HRID 701792Notes

Reaction equation

HRID 701792 reaction equation
[C:39](=[O:40])([O-:41])[O-:42].[CH3:47][N:48]([CH3:49])[CH:50]=[O:51].[CH3:52][c:53]1[cH:54][cH:55][cH:56][cH:57][cH:58]1.[Cl:1][c:2]1[cH:3][cH:4][c:5]([CH:8]([N:9]2[CH2:10][CH2:11][NH:12][CH2:13][CH2:14]2)[c:15]2[cH:16][cH:17][c:18]([Cl:21])[cH:19][cH:20]2)[cH:6][cH:7]1.[Cl:22][CH2:23][CH2:24][CH2:25][C:26](=[O:27])[c:28]1[cH:29][c:30]2[c:36]([s:37]1)[S:35][CH2:34][CH2:33][NH:32][C:31]2=[O:38].[I-:46].[K+:43].[K+:44].[K+:45].[OH2:59]>>[Cl:1][c:2]1[cH:3][cH:4][c:5]([CH:8]([N:9]2[CH2:10][CH2:11][N:12]([CH2:23][CH2:24][CH2:25][C:26](=[O:27])[c:28]3[cH:29][c:30]4[c:36]([s:37]3)[S:35][CH2:34][CH2:33][NH:32][C:31]4=[O:38])[CH2:13][CH2:14]2)[c:15]2[cH:16][cH:17][c:18]([Cl:21])[cH:19][cH:20]2)[cH:6][cH:7]1

Participants

9

Reactant 8

HCID 813Potassium Cation3×HCID 962WaterHCID 1140TolueneHCID 6228DimethylformamideHCID 19660Carbonate IonHCID 30165Iodide IonHCID 2855101-[Bis(4-chlorophenyl)methyl]piperazineHCID 214720567-(4-chlorobutyryl)-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5(4H)-one

Product 1

HCID 214719787-(4-(4-(bis(4-chlorophenyl)-methyl)piperazin-1-yl)butyryl)-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5(4H)-one

Sources & evidence

ORD record
ord-3182c8d8ccb34d1a8bf28ad014e0264e
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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