Chloride → 3-(1,1-dioxothiomorpholin-4-yl)-3-{3-[3-(2-methoxy-phenyl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-phenyl}-propionic acid

HRID 695938Notes

Reaction equation

HRID 695938 reaction equation
[Br:37][c:38]1[cH:39][c:40]([CH:44]([CH2:45][C:46](=[O:47])[OH:48])[N:49]2[CH2:50][CH2:51][S:52](=[O:55])(=[O:56])[CH2:53][CH2:54]2)[cH:41][cH:42][cH:43]1.[CH2:69]1[O:70][CH2:71][CH2:72][CH2:73]1.[CH3:1][O:2][c:3]1[c:4](-[c:9]2[cH:10][n:11]([S:27](=[O:28])(=[O:29])[c:30]3[cH:31][cH:32][c:33]([CH3:36])[cH:34][cH:35]3)[c:12]3[n:13][cH:14][c:15]([B:18]4[O:19][C:20]([CH3:21])([CH3:22])[C:23]([CH3:24])([CH3:25])[O:26]4)[cH:16][c:17]23)[cH:5][cH:6][cH:7][cH:8]1.[CH3:66][C:67]#[N:68].[Cl-:64].[ClH:65].[Na+:57].[Na+:58].[Na+:63].[O-:59][C:60](=[O:61])[O-:62]>>[CH3:1][O:2][c:3]1[c:4](-[c:9]2[cH:10][n:11]([S:27](=[O:28])(=[O:29])[c:30]3[cH:31][cH:32][c:33]([CH3:36])[cH:34][cH:35]3)[c:12]3[n:13][cH:14][c:15](-[c:38]4[cH:39][c:40]([CH:44]([CH2:45][C:46](=[O:47])[OH:48])[N:49]5[CH2:50][CH2:51][S:52](=[O:55])(=[O:56])[CH2:53][CH2:54]5)[cH:41][cH:42][cH:43]4)[cH:16][c:17]23)[cH:5][cH:6][cH:7][cH:8]1

Participants

9

Reactant 8

HCID 312ChlorideHCID 313Hydrochloric AcidHCID 923Sodium ion3×HCID 6342AcetonitrileHCID 8028TetrahydrofuranHCID 19660Carbonate IonHCID 36552663-(3-Bromophenyl)-3-(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)propanoic acidHCID 160390673-(2-Methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridine

Product 1

HCID 598250103-(1,1-dioxothiomorpholin-4-yl)-3-{3-[3-(2-methoxy-phenyl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-phenyl}-propionic acid

Sources & evidence

ORD record
ord-8deabcbfd0b74b979a6fdaf51777536f
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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