Ethanol → 4-[4-(2,6-Difluoro-benzoylamino)-phenyl]-5-methyl-thiophene-2-carboxylic acid methyl ester

HRID 1127772

Reaction equation

HRID 1127772 reaction equation
[C:38](=[O:39])([OH:40])[O-:41].[CH3:1][O:2][C:3](=[O:4])[c:5]1[s:6][c:7]([CH3:11])[c:8]([I:10])[cH:9]1.[CH3:45][c:46]1[cH:47][cH:48][cH:49][cH:50][cH:51]1.[CH3:52][CH2:53][O:54][C:55]([CH3:56])=[O:57].[CH3:58][CH2:59][OH:60].[F:12][c:13]1[c:14]([C:15](=[O:16])[NH:17][c:18]2[cH:19][cH:20][c:21]([B:24]3[O:25][C:26]([CH3:27])([CH3:28])[C:29]([CH3:30])([CH3:31])[O:32]3)[cH:22][cH:23]2)[c:33]([F:37])[cH:34][cH:35][cH:36]1.[Na+:42].[OH2:43].[Pd:44]>>[CH3:1][O:2][C:3](=[O:4])[c:5]1[s:6][c:7]([CH3:11])[c:8](-[c:21]2[cH:20][cH:19][c:18]([NH:17][C:15]([c:14]3[c:13]([F:12])[cH:36][cH:35][cH:34][c:33]3[F:37])=[O:16])[cH:23][cH:22]2)[cH:9]1

Participants

10

Reactant 9

HCID 702EthanolHCID 769Bicarbonate IonHCID 923Sodium ionHCID 962WaterHCID 1140TolueneHCID 8857Ethyl AcetateHCID 23938PalladiumHCID 534142112,6-difluoro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamideHCID 59014058Methyl 4-iodo-5-methylthiophene-2-carboxylate

Product 1

HCID 248767094-[4-(2,6-Difluoro-benzoylamino)-phenyl]-5-methyl-thiophene-2-carboxylic acid methyl ester

Sources & evidence

ORD record
ord-5d42c3cde01b4dab8c680191603d8503
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Linked notes

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