Potassium Cation → N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methyl-phenyl]-4-cyano-benzenesulfonamide

HRID 687423Notes

Reaction equation

HRID 687423 reaction equation
[C:25]([CH3:26])([CH3:27])([CH3:28])[c:29]1[c:30]([S:48][S:49]([c:50]2[cH:51][cH:52][c:53]([CH3:54])[cH:55][cH:56]2)(=[O:57])=[O:58])[cH:31][c:32]([CH3:47])[c:33]([NH:35][S:36](=[O:37])(=[O:38])[c:39]2[cH:40][cH:41][c:42]([C:45]#[N:46])[cH:43][cH:44]2)[cH:34]1.[K+:19].[K+:20].[O-:21][C:22]([O-:23])=[O:24].[O:59]=[CH:60][N:61]([CH3:62])[CH3:63].[OH:1][C:2]1=[CH:3][C:4](=[O:18])[O:5][C:6]([CH3:8])([CH2:9][CH2:10][c:11]2[cH:12][cH:13][c:14]([OH:17])[cH:15][cH:16]2)[CH2:7]1>>[OH:1][C:2]1=[C:3]([S:48][c:30]2[c:29]([C:25]([CH3:26])([CH3:27])[CH3:28])[cH:34][c:33]([NH:35][S:36](=[O:37])(=[O:38])[c:39]3[cH:40][cH:41][c:42]([C:45]#[N:46])[cH:43][cH:44]3)[c:32]([CH3:47])[cH:31]2)[C:4](=[O:18])[O:5][C:6]([CH3:8])([CH2:9][CH2:10][c:11]2[cH:12][cH:13][c:14]([OH:17])[cH:15][cH:16]2)[CH2:7]1

Participants

6

Reactant 5

HCID 813Potassium Cation2×HCID 6228DimethylformamideHCID 19660Carbonate IonHCID 10673378Toluene-4-thiosulfonic acid S-[2-tert-butyl-4-(4-cyano-benzenesulfonylamino)-5-methyl-phenyl] esterHCID 546822784-Hydroxy-6-[2-(4-hydroxy-phenyl)-ethyl]-6-methyl-5,6-dihydro-pyran-2-one

Product 1

HCID 54682297N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methyl-phenyl]-4-cyano-benzenesulfonamide

Sources & evidence

ORD record
ord-7202496631b84e8a91eefb321c296b12
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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