Hydrochloric Acid → 2-(4-Aminophenyl)-3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)thieno[2,3-b]pyridin-4-one

HRID 101701Notes

Reaction equation

HRID 101701 reaction equation
[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[N:8]([CH3:9])[CH2:10][c:11]1[c:12](-[c:35]2[cH:36][cH:37][c:38]([N+:41]([O-:42])=[O:43])[cH:39][cH:40]2)[s:13][c:14]2[n:15]([CH2:26][c:27]3[c:28]([F:34])[cH:29][cH:30][cH:31][c:32]3[F:33])[cH:16][c:17]([C:21]([CH:22]([CH3:23])[CH3:24])=[O:25])[c:18](=[O:20])[c:19]12.[CH3:44][CH2:45][OH:46].[CH3:55][CH2:56][O:57][C:58](=[O:59])[CH3:60].[ClH:47].[Fe:54].[Na+:48].[OH2:53].[OH:49][C:50](=[O:51])[O-:52]>>[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[N:8]([CH3:9])[CH2:10][c:11]1[c:12](-[c:35]2[cH:36][cH:37][c:38]([NH2:41])[cH:39][cH:40]2)[s:13][c:14]2[n:15]([CH2:26][c:27]3[c:28]([F:34])[cH:29][cH:30][cH:31][c:32]3[F:33])[cH:16][c:17]([C:21]([CH:22]([CH3:23])[CH3:24])=[O:25])[c:18](=[O:20])[c:19]12

Participants

9

Reactant 8

HCID 313Hydrochloric AcidHCID 702EthanolHCID 769Bicarbonate IonHCID 923Sodium ionHCID 962WaterHCID 8857Ethyl AcetateHCID 23925IronHCID 155504643-(N-benzyl-N-methylaminomethyl)-7-(2,6-difluorobenzyl)-4,7-dihydro-5-isobutyryl-2-(4-nitrophenyl)-4-oxothieno[2,3-b]pyridine

Product 1

HCID 115414762-(4-Aminophenyl)-3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)thieno[2,3-b]pyridin-4-one

Sources & evidence

ORD record
ord-c44c05d8770f4c79a24d943cf0885a27
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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