Sodium ion → 2-{4-[3-Chloro-4-(3-fluoro-benzyloxy)-phenylamino]-benzo[4,5]thieno[2,3-d]pyrimidin-7-yl}-malonic acid diethyl ester

HRID 1149656Notes

Reaction equation

HRID 1149656 reaction equation
[Br:1][c:2]1[cH:3][c:4]2[c:5]([c:6]3[c:7]([n:8][cH:9][n:10][c:11]3[NH:12][c:13]3[cH:14][c:15]([Cl:28])[c:16]([O:19][CH2:20][c:21]4[cH:22][c:23]([F:27])[cH:24][cH:25][cH:26]4)[cH:17][cH:18]3)[s:29]2)[cH:30][cH:31]1.[CH2:32]([CH3:33])[O:34][C:35]([CH2:36][C:37](=[O:38])[O:39][CH2:40][CH3:41])=[O:42].[H-:43].[Na+:44].[O:104]=[C:105]([CH:106]=[CH:107][c:108]1[cH:109][cH:110][cH:111][cH:112][cH:113]1)[CH:114]=[CH:115][c:116]1[cH:117][cH:118][cH:119][cH:120][cH:121]1.[O:68]=[C:69]([CH:70]=[CH:71][c:72]1[cH:73][cH:74][cH:75][cH:76][cH:77]1)[CH:78]=[CH:79][c:80]1[cH:81][cH:82][cH:83][cH:84][cH:85]1.[O:86]=[C:87]([CH:88]=[CH:89][c:90]1[cH:91][cH:92][cH:93][cH:94][cH:95]1)[CH:96]=[CH:97][c:98]1[cH:99][cH:100][cH:101][cH:102][cH:103]1.[Pd:66].[Pd:67].[c:45]1(-[c:46]2[cH:47][cH:48][cH:49][cH:50][cH:51]2)[cH:52][cH:53][c:54]([P:55]([C:56]([CH3:57])([CH3:58])[CH3:59])[C:60]([CH3:61])([CH3:62])[CH3:63])[cH:64][cH:65]1>>[c:2]1([CH:36]([C:35]([O:34][CH2:32][CH3:33])=[O:42])[C:37](=[O:38])[O:39][CH2:40][CH3:41])[cH:3][c:4]2[c:5]([c:6]3[c:7]([n:8][cH:9][n:10][c:11]3[NH:12][c:13]3[cH:14][c:15]([Cl:28])[c:16]([O:19][CH2:20][c:21]4[cH:22][c:23]([F:27])[cH:24][cH:25][cH:26]4)[cH:17][cH:18]3)[s:29]2)[cH:30][cH:31]1

Participants

8

Reactant 7

HCID 923Sodium ionHCID 7761Diethyl MalonateHCID 23938Palladium2×HCID 95417Dibenzylidene acetone3×HCID 166653HydrideHCID 12159709HCID 12159709, compoundHCID 59380385HCID 59380385, compound

Product 1

HCID 593804662-{4-[3-Chloro-4-(3-fluoro-benzyloxy)-phenylamino]-benzo[4,5]thieno[2,3-d]pyrimidin-7-yl}-malonic acid diethyl ester

Sources & evidence

ORD record
ord-4aeaa0886b854e6c8a8b86837d50d5c4
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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