Water → 4-[3-(2,4-Dichloro-quinolin-7-ylsulfanyl)-phenyl]-tetrahydro-pyran-4-carbonitrile
Reaction equation
[CH2:80]1[O:81][CH2:82][CH2:83][O:84][CH2:85]1.[CH3:86][CH2:87][O:88][C:89]([CH3:90])=[O:91].[CH:71]([N:72]([CH2:73][CH3:74])[CH:75]([CH3:76])[CH3:77])([CH3:78])[CH3:79].[Cl:1][c:2]1[n:3][c:4]2[cH:5][c:6]([I:13])[cH:7][cH:8][c:9]2[c:10]([Cl:12])[cH:11]1.[O:113]=[C:114]([CH:115]=[CH:116][c:117]1[cH:118][cH:119][cH:120][cH:121][cH:122]1)[CH:123]=[CH:124][c:125]1[cH:126][cH:127][cH:128][cH:129][cH:130]1.[O:131]=[C:132]([CH:133]=[CH:134][c:135]1[cH:136][cH:137][cH:138][cH:139][cH:140]1)[CH:141]=[CH:142][c:143]1[cH:144][cH:145][cH:146][cH:147][cH:148]1.[O:95]=[C:96]([CH:97]=[CH:98][c:99]1[cH:100][cH:101][cH:102][cH:103][cH:104]1)[CH:105]=[CH:106][c:107]1[cH:108][cH:109][cH:110][cH:111][cH:112]1.[OH2:92].[Pd:93].[Pd:94].[SH:14][c:15]1[cH:16][c:17]([C:21]2([C:27]#[N:28])[CH2:22][CH2:23][O:24][CH2:25][CH2:26]2)[cH:18][cH:19][cH:20]1.[c:29]1([P:30]([c:31]2[cH:32][cH:33][cH:34][cH:35][cH:36]2)[c:37]2[c:38]3[c:62]([cH:63][cH:64][cH:65]2)[C:59]([CH3:60])([CH3:61])[c:41]2[c:40]([c:45]([P:46]([c:47]4[cH:48][cH:49][cH:50][cH:51][cH:52]4)[c:53]4[cH:54][cH:55][cH:56][cH:57][cH:58]4)[cH:44][cH:43][cH:42]2)[O:39]3)[cH:66][cH:67][cH:68][cH:69][cH:70]1>>[Cl:1][c:2]1[n:3][c:4]2[cH:5][c:6]([S:14][c:15]3[cH:16][c:17]([C:21]4([C:27]#[N:28])[CH2:22][CH2:23][O:24][CH2:25][CH2:26]4)[cH:18][cH:19][cH:20]3)[cH:7][cH:8][c:9]2[c:10]([Cl:12])[cH:11]1Participants
10
Reactant 9
HCID 962Water
HCID 8857Ethyl Acetate
HCID 23938Palladium2×
HCID 312751,4-Dioxane
HCID 81531Diisopropylethylamine
HCID 95417Dibenzylidene acetone3×
HCID 6360441,1'-(9,9-Dimethyl-9H-xanthene-4,5-diyl)bis(1,1-diphenylphosphine)
HCID 187863864-(3-Mercapto-phenyl)-tetrahydro-pyran-4-carbonitrile
HCID 866138212,4-Dichloro-7-iodo-quinolineProduct 1
Sources & evidence
- ORD record
- ord-716b7429ea2b4206a46ad6fedea50359
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (10/10)
Reaction notes
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