Sodium ion → 1-benzenesulfonyl-2-[2-cyclopentyl-1-(6-methylsulfanyl-pyridin-3-yl)-vinyl]-1H-pyrrolo[2,3-b]pyridin-5-carboxylic acid methyl ester

HRID 1558866Notes

Reaction equation

HRID 1558866 reaction equation
[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]2[c:8]([n:9][cH:10]1)[n:11]([S:32](=[O:33])(=[O:34])[c:35]1[cH:36][cH:37][cH:38][cH:39][cH:40]1)[c:12]([C:14](=[CH:15][CH:16]1[CH2:17][CH2:18][CH2:19][CH2:20]1)[O:21][S:22]([c:23]1[cH:24][cH:25][c:26]([CH3:27])[cH:28][cH:29]1)(=[O:30])=[O:31])[cH:13]2.[CH3:42][S:43][c:44]1[n:45][cH:46][c:47]([B:50]([OH:51])[OH:52])[cH:48][cH:49]1.[Na+:53].[Na+:54].[O-:55][C:56](=[O:57])[O-:58].[O:59]1[CH2:60][CH2:61][O:62][CH2:63][CH2:64]1.[OH2:41].[Pd:65]([Cl:66])[Cl:67].[c:68]1([P:69]([c:70]2[cH:71][cH:72][cH:73][cH:74][cH:75]2)[c:76]2[cH:77][cH:78][cH:79][cH:80][cH:81]2)[cH:82][cH:83][cH:84][cH:85][cH:86]1.[c:87]1([P:88]([c:89]2[cH:90][cH:91][cH:92][cH:93][cH:94]2)[c:95]2[cH:96][cH:97][cH:98][cH:99][cH:100]2)[cH:101][cH:102][cH:103][cH:104][cH:105]1>>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]2[c:8]([n:9][cH:10]1)[n:11]([S:32](=[O:33])(=[O:34])[c:35]1[cH:36][cH:37][cH:38][cH:39][cH:40]1)[c:12]([C:14](=[CH:15][CH:16]1[CH2:17][CH2:18][CH2:19][CH2:20]1)[c:47]1[cH:46][n:45][c:44]([S:43][CH3:42])[cH:49][cH:48]1)[cH:13]2

Participants

9

Reactant 8

HCID 923Sodium ion2×HCID 962WaterHCID 11776Triphenylphosphine2×HCID 19660Carbonate IonHCID 24290Palladium ChlorideHCID 312751,4-DioxaneHCID 27627056-(Methylsulphanyl)pyridine-3-boronic acidHCID 866544971-benzenesulfonyl-2-[2-cyclopentyl-1-(toluene-4-sulfonyloxy)-vinyl]-1H-pyrrolo[2,3-b]pyridin-5-carboxylic acid methyl ester

Product 1

HCID 672292131-benzenesulfonyl-2-[2-cyclopentyl-1-(6-methylsulfanyl-pyridin-3-yl)-vinyl]-1H-pyrrolo[2,3-b]pyridin-5-carboxylic acid methyl ester

Sources & evidence

ORD record
ord-ec43215551344220ae2c7e94769afe88
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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