Hydrochloric Acid → 7-(4-ethoxyphenyl)-N-[4-[N-methyl-N-(4-oxocyclohexyl)aminomethyl]phenyl]-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxamide

HRID 86569Notes

Reaction equation

HRID 86569 reaction equation
[C:46](=[O:47])([OH:48])[O-:49].[CH2:1]([CH3:2])[O:3][c:4]1[cH:5][cH:6][c:7](-[c:10]2[cH:11][cH:12][c:13]3[c:14]([cH:44]2)[CH:15]=[C:16]([C:22](=[O:23])[NH:24][c:25]2[cH:26][cH:27][c:28]([CH2:31][N:32]([CH3:33])[CH:34]4[CH2:35][CH2:36][C:37]5([CH2:38][CH2:39]4)[O:40][CH2:43][CH2:42][O:41]5)[cH:29][cH:30]2)[CH2:17][CH2:18][S:19]3(=[O:20])=[O:21])[cH:8][cH:9]1.[CH2:51]1[O:52][CH2:53][CH2:54][CH2:55]1.[ClH:45].[Na+:50]>>[CH2:1]([CH3:2])[O:3][c:4]1[cH:5][cH:6][c:7](-[c:10]2[cH:11][cH:12][c:13]3[c:14]([cH:44]2)[CH:15]=[C:16]([C:22](=[O:23])[NH:24][c:25]2[cH:26][cH:27][c:28]([CH2:31][N:32]([CH3:33])[CH:34]4[CH2:35][CH2:36][C:37](=[O:40])[CH2:38][CH2:39]4)[cH:29][cH:30]2)[CH2:17][CH2:18][S:19]3(=[O:20])=[O:21])[cH:8][cH:9]1

Participants

6

Reactant 5

HCID 313Hydrochloric AcidHCID 769Bicarbonate IonHCID 923Sodium ionHCID 8028TetrahydrofuranHCID 21995979HCID 21995979, compound

Product 1

HCID 219959207-(4-ethoxyphenyl)-N-[4-[N-methyl-N-(4-oxocyclohexyl)aminomethyl]phenyl]-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxamide

Sources & evidence

ORD record
ord-4ad08f8e2dc24695a7c121848fa6fcd7
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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