Acetate → Hydrochloric Acid

HRID 318864Notes

Reaction equation

HRID 318864 reaction equation
[CH3:24][C:25](=[O:26])[O-:27].[ClH:28].[F:1][C:2]([F:3])([F:4])[S:5]([O:6][c:7]1[cH:8][cH:9][c:10]([C:13](=[O:14])[N:15]2[CH2:16][CH2:17][O:18][CH2:19][CH2:20]2)[cH:11][cH:12]1)(=[O:21])=[O:22].[K+:23].[N:29]12[CH2:30][CH:31]([NH:37][C:38](=[O:39])[c:40]3[s:41][c:42]4[c:43]([cH:44]3)[cH:45][cH:46][cH:47][c:48]4[Br:49])[CH:32]([CH2:33][CH2:34]1)[CH2:35][CH2:36]2.[Na+:50].[Na+:51].[O-:52][C:53](=[O:54])[O-:55].[O:56]=[CH:57][N:58]([CH3:59])[CH3:60]>>[ClH:28].[c:7]1(-[c:48]2[c:42]3[s:41][c:40]([C:38]([NH:37][CH:31]4[CH2:30][N:29]5[CH2:34][CH2:33][CH:32]4[CH2:35][CH2:36]5)=[O:39])[cH:44][c:43]3[cH:45][cH:46][cH:47]2)[cH:8][cH:9][c:10]([C:13](=[O:14])[N:15]2[CH2:16][CH2:17][O:18][CH2:19][CH2:20]2)[cH:11][cH:12]1

Participants

10

Reactant 8

HCID 175AcetateHCID 313Hydrochloric AcidHCID 813Potassium CationHCID 923Sodium ion2×HCID 6228DimethylformamideHCID 19660Carbonate IonHCID 17982630N-(1-azabicyclo[2.2.2]octan-3-yl)-7-bromo-1-benzothiophene-2-carboxamideHCID 179828654-(4-Morpholinylcarbonyl)phenyl trifluoromethanesulphonate

Product 2

HCID 313Hydrochloric AcidHCID 17982625N-(1-azabicyclo[2.2.2]octan-3-yl)-7-[4-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-2-carboxamide

Sources & evidence

ORD record
ord-1e74d22d7ee742b5bd8bab17c44f5ebc
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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