Sodium ion → HCID 67050561, compound

HRID 193114Notes

Reaction equation

HRID 193114 reaction equation
[CH3:38][C:39]([CH3:40])([O-:41])[CH3:42].[Cl:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([n:28]1)-[c:7]1[s:8][c:9](-[c:15]3[n:16](-[c:20]4[c:21]([F:27])[cH:22][c:23]([F:26])[cH:24][cH:25]4)[n:17][cH:18][n:19]3)[cH:10][c:11]1[CH2:12][CH2:13][O:14]2.[N:36]#[N:37].[NH2:29][CH2:30][CH2:31][NH:32][C:33]([CH3:34])=[O:35].[Na+:43].[O:44]1[CH2:45][CH2:46][O:47][CH2:48][CH2:49]1.[O:52]=[C:53]([CH:54]=[CH:55][c:56]1[cH:57][cH:58][cH:59][cH:60][cH:61]1)[CH:62]=[CH:63][c:64]1[cH:65][cH:66][cH:67][cH:68][cH:69]1.[O:70]=[C:71]([CH:72]=[CH:73][c:74]1[cH:75][cH:76][cH:77][cH:78][cH:79]1)[CH:80]=[CH:81][c:82]1[cH:83][cH:84][cH:85][cH:86][cH:87]1.[O:88]=[C:89]([CH:90]=[CH:91][c:92]1[cH:93][cH:94][cH:95][cH:96][cH:97]1)[CH:98]=[CH:99][c:100]1[cH:101][cH:102][cH:103][cH:104][cH:105]1.[Pd:50].[Pd:51]>>[c:2]1([NH:29][CH2:30][CH2:31][NH:32][C:33]([CH3:34])=[O:35])[cH:3][cH:4][c:5]2[c:6]([n:28]1)-[c:7]1[s:8][c:9](-[c:15]3[n:16](-[c:20]4[c:21]([F:27])[cH:22][c:23]([F:26])[cH:24][cH:25]4)[n:17][cH:18][n:19]3)[cH:10][c:11]1[CH2:12][CH2:13][O:14]2

Participants

9

Reactant 8

HCID 923Sodium ionHCID 947NitrogenHCID 23938Palladium2×HCID 312751,4-DioxaneHCID 66082N-(2-aminoethyl)acetamideHCID 95417Dibenzylidene acetone3×HCID 45749132-Methylpropan-2-olateHCID 579003099-Chloro-2-[2-(2,4-difluoro-phenyl)-2H-[1,2,4]triazol-3-yl]-4,5-dihydro-6-oxa-1-thia-10-aza-benzo[e]azulene

Product 1

HCID 67050561HCID 67050561, compound

Sources & evidence

ORD record
ord-fb572cbadc4643988b158aafb14b72fc
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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