2-Mercaptobenzoic Acid → HCID 86657456, compound

HRID 694901Notes

Reaction equation

HRID 694901 reaction equation
[CH2:31]([CH:32]=[CH2:33])[NH:34][C:35]1([CH2:51][O:52][N:53]([C:54]([O:55][C:56]([CH3:57])([CH3:58])[CH3:59])=[O:60])[CH3:61])[CH2:36][C:37]2([O:38][c:39]3[cH:40][cH:41][c:42]([Br:45])[cH:43][c:44]31)[CH2:46][O:47][CH2:48][CH2:49][CH2:50]2.[CH2:72]1[O:73][CH2:74][CH2:75][CH2:76]1.[O:115]=[C:116]([CH:117]=[CH:118][c:119]1[cH:120][cH:121][cH:122][cH:123][cH:124]1)[CH:125]=[CH:126][c:127]1[cH:128][cH:129][cH:130][cH:131][cH:132]1.[O:79]=[C:80]([CH:81]=[CH:82][c:83]1[cH:84][cH:85][cH:86][cH:87][cH:88]1)[CH:89]=[CH:90][c:91]1[cH:92][cH:93][cH:94][cH:95][cH:96]1.[O:97]=[C:98]([CH:99]=[CH:100][c:101]1[cH:102][cH:103][cH:104][cH:105][cH:106]1)[CH:107]=[CH:108][c:109]1[cH:110][cH:111][cH:112][cH:113][cH:114]1.[OH:62][C:63]([c:64]1[c:65]([SH:66])[cH:67][cH:68][cH:69][cH:70]1)=[O:71].[Pd:77].[Pd:78].[c:1]1([P:2]([c:3]2[cH:4][cH:5][cH:6][cH:7][cH:8]2)[CH2:9][CH2:10][CH2:11][CH2:12][P:13]([c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[c:20]2[cH:21][cH:22][cH:23][cH:24][cH:25]2)[cH:26][cH:27][cH:28][cH:29][cH:30]1>>[NH2:34][C:35]1([CH2:51][O:52][N:53]([C:54]([O:55][C:56]([CH3:57])([CH3:58])[CH3:59])=[O:60])[CH3:61])[CH2:36][C:37]2([O:38][c:39]3[cH:40][cH:41][c:42]([Br:45])[cH:43][c:44]31)[CH2:46][O:47][CH2:48][CH2:49][CH2:50]2

Participants

7

Reactant 6

HCID 54432-Mercaptobenzoic AcidHCID 8028TetrahydrofuranHCID 23938Palladium2×HCID 821241,4-Bis(diphenylphosphino)butaneHCID 95417Dibenzylidene acetone3×HCID 86657457HCID 86657457, compound

Product 1

HCID 86657456HCID 86657456, compound

Sources & evidence

ORD record
ord-3abc690b9ce94f42be25d9a9b6fd536b
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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