Ammonium → 3-(5-(Tert-butylcarbamoyl)-4-formylthiophen-2-yl)-4-methylbenzoic acid

HRID 192999Notes

Reaction equation

HRID 192999 reaction equation
[C:1]([CH3:2])([CH3:3])([CH3:4])[NH:5][C:6](=[O:7])[c:8]1[s:9][c:10]([Cl:15])[cH:11][c:12]1[CH:13]=[O:14].[CH3:16][c:17]1[c:18]([B:26]2[O:27][C:28]([CH3:29])([CH3:30])[C:31]([CH3:32])([CH3:33])[O:34]2)[cH:19][c:20]([C:21](=[O:22])[OH:23])[cH:24][cH:25]1.[CH3:41][CH2:42][OH:43].[CH3:44][O:45][CH2:46][CH2:47][O:48][CH3:49].[Cl-:50].[NH4+:51].[Na+:35].[Na+:36].[O-:37][C:38](=[O:39])[O-:40].[OH2:93].[Pd:52]([Cl:53])[Cl:54].[c:55]1([P:56]([c:57]2[cH:58][cH:59][cH:60][cH:61][cH:62]2)[c:63]2[cH:64][cH:65][cH:66][cH:67][cH:68]2)[cH:69][cH:70][cH:71][cH:72][cH:73]1.[c:74]1([P:75]([c:76]2[cH:77][cH:78][cH:79][cH:80][cH:81]2)[c:82]2[cH:83][cH:84][cH:85][cH:86][cH:87]2)[cH:88][cH:89][cH:90][cH:91][cH:92]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[NH:5][C:6](=[O:7])[c:8]1[s:9][c:10](-[c:18]2[c:17]([CH3:16])[cH:25][cH:24][c:20]([C:21](=[O:22])[OH:23])[cH:19]2)[cH:11][c:12]1[CH:13]=[O:14]

Participants

12

Reactant 11

HCID 223AmmoniumHCID 312ChlorideHCID 702EthanolHCID 923Sodium ion2×HCID 962WaterHCID 80711,2-DimethoxyethaneHCID 11776Triphenylphosphine2×HCID 19660Carbonate IonHCID 24290Palladium ChlorideHCID 160860864-Methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acidHCID 86618194N-tert-butyl-5-chloro-3-formylthiophene-2-carboxamide

Product 1

HCID 866181953-(5-(Tert-butylcarbamoyl)-4-formylthiophen-2-yl)-4-methylbenzoic acid

Sources & evidence

ORD record
ord-394e6884d07f4f0c8b8fcefbfbe924e7
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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