Acetate → Hydrochloric Acid

HRID 134325Notes

Reaction equation

HRID 134325 reaction equation
[Br:1][c:2]1[cH:3][c:4](-[n:8]2[cH:9][cH:10][cH:11][cH:12]2)[cH:5][cH:6][cH:7]1.[CH3:14][C:15](=[O:16])[O-:17].[ClH:18].[K+:13].[N:19]12[CH2:20][CH:21]([NH:27][C:28](=[O:29])[c:30]3[s:31][c:32]4[c:33]([cH:34]3)[cH:35][cH:36][cH:37][c:38]4[Br:39])[CH:22]([CH2:23][CH2:24]1)[CH2:25][CH2:26]2.[Na+:40].[Na+:41].[O-:42][C:43](=[O:44])[O-:45].[O:46]=[CH:47][N:48]([CH3:49])[CH3:50]>>[ClH:18].[c:2]1(-[c:38]2[c:32]3[s:31][c:30]([C:28]([NH:27][CH:21]4[CH2:20][N:19]5[CH2:24][CH2:23][CH:22]4[CH2:25][CH2:26]5)=[O:29])[cH:34][c:33]3[cH:35][cH:36][cH:37]2)[cH:3][c:4](-[n:8]2[cH:9][cH:10][cH:11][cH:12]2)[cH:5][cH:6][cH:7]1

Participants

10

Reactant 8

HCID 175AcetateHCID 313Hydrochloric AcidHCID 813Potassium CationHCID 923Sodium ion2×HCID 6228DimethylformamideHCID 19660Carbonate IonHCID 6428181-(3-bromophenyl)-1H-pyrroleHCID 17982630N-(1-azabicyclo[2.2.2]octan-3-yl)-7-bromo-1-benzothiophene-2-carboxamide

Product 2

HCID 313Hydrochloric AcidHCID 17982729N-(1-azabicyclo[2.2.2]octan-3-yl)-7-(3-pyrrol-1-ylphenyl)-1-benzothiophene-2-carboxamide

Sources & evidence

ORD record
ord-d0fd661378804a12bed084108cd375f5
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

Loading…