Acetate → Hydrochloric Acid

HRID 292902Notes

Reaction equation

HRID 292902 reaction equation
[Br:1][c:2]1[cH:3][cH:4][c:5]([N:8]2[C:9](=[O:14])[CH2:10][O:11][CH2:12][CH2:13]2)[cH:6][cH:7]1.[CH3:16][C:17](=[O:18])[O-:19].[ClH:20].[K+:15].[N:21]12[CH2:22][CH:23]([NH:29][C:30](=[O:31])[c:32]3[s:33][c:34]4[c:35]([cH:36]3)[cH:37][cH:38][cH:39][c:40]4[Br:41])[CH:24]([CH2:25][CH2:26]1)[CH2:27][CH2:28]2.[Na+:42].[Na+:43].[O-:44][C:45](=[O:46])[O-:47].[O:48]=[CH:49][N:50]([CH3:51])[CH3:52]>>[ClH:20].[c:2]1(-[c:40]2[c:34]3[s:33][c:32]([C:30]([NH:29][CH:23]4[CH2:22][N:21]5[CH2:26][CH2:25][CH:24]4[CH2:27][CH2:28]5)=[O:31])[cH:36][c:35]3[cH:37][cH:38][cH:39]2)[cH:3][cH:4][c:5]([N:8]2[C:9](=[O:14])[CH2:10][O:11][CH2:12][CH2:13]2)[cH:6][cH:7]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 179827074-(4-Bromophenyl)morpholin-3-one

Product 2

HCID 313Hydrochloric AcidHCID 17982818N-(1-azabicyclo[2.2.2]octan-3-yl)-7-[4-(3-oxomorpholin-4-yl)phenyl]-1-benzothiophene-2-carboxamide

Sources & evidence

ORD record
ord-845881f014594a70885493146a058623
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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