Acetic Acid → (1-(((1-(3-(2-(7-Chloroquinolin-2-yl)ethenyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)sulfanyl)methyl)cyclopropyl)acetic acid

HRID 2146976Notes

Reaction equation

HRID 2146976 reaction equation
[C:101](=[O:102])([O-:103])[O-:104].[C:86]([OH:87])(=[O:88])[CH3:89].[CH3:107][C:108]#[N:109].[CH3:2][C:3]([CH3:4])([OH:5])[c:6]1[cH:7][cH:8][cH:9][cH:10][c:11]1[CH2:12][CH2:13][CH:14]([S:15][CH2:16][C:17]1([CH2:20][C:21]([O-:22])=[O:23])[CH2:18][CH2:19]1)[c:24]1[cH:25][cH:26][cH:27][c:28]([CH:29]=[CH:30][c:31]2[cH:32][cH:33][c:34]3[cH:35][cH:36][c:37]([Cl:38])[cH:39][c:40]3[n:41]2)[cH:42]1.[CH3:90][C:91]1([CH2:92][S:93][C:94](=[O:95])[CH3:96])[CH2:97][CH2:98]1.[Cl:43][c:44]1[cH:45][c:46]2[c:47]([cH:48][cH:49][c:50]([CH:51]=[CH:52][c:53]3[cH:54][c:55]([CH:56]([O:57][S:58]([CH3:59])(=[O:60])=[O:61])[CH2:62][CH2:63][c:64]4[cH:65][cH:66][cH:67][cH:68][c:69]4[C:70]([O:71][CH:72]4[CH2:73][CH2:74][CH2:75][CH2:76][O:77]4)([CH3:78])[CH3:79])[cH:80][cH:81][cH:82]3)[n:83]2)[cH:84][cH:85]1.[Cs+:105].[Cs+:106].[NH2:99][NH2:100].[Na+:1].[O:110]1[CH:111]=[CH:112][CH:113]=[CH:114][CH2:115]1>>[CH3:2][C:3]([CH3:4])([OH:5])[c:6]1[cH:7][cH:8][cH:9][cH:10][c:11]1[CH2:12][CH2:13][CH:14]([S:15][CH2:16][C:17]1([CH2:20][C:21](=[O:22])[OH:23])[CH2:18][CH2:19]1)[c:24]1[cH:25][cH:26][cH:27][c:28]([CH:29]=[CH:30][c:31]2[cH:32][cH:33][c:34]3[cH:35][cH:36][c:37]([Cl:38])[cH:39][c:40]3[n:41]2)[cH:42]1

Participants

11

Reactant 10

HCID 176Acetic AcidHCID 923Sodium ionHCID 6342AcetonitrileHCID 9321HydrazineHCID 19660Carbonate IonHCID 104967Cesium cation2×HCID 186148PyranHCID 5230878HCID 5230878, compoundHCID 53738597HCID 53738597, compoundHCID 178458451HCID 178458451, compound

Product 1

HCID 4248(1-(((1-(3-(2-(7-Chloroquinolin-2-yl)ethenyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)sulfanyl)methyl)cyclopropyl)acetic acid

Sources & evidence

ORD record
ord-73e2572920e24a20bc6b574ab0e7046b
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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