Acetic Acid → Methyl 4-{[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)-5-(methylsulfanyl)pentyl]amino}benzoate

HRID 185041Notes

Reaction equation

HRID 185041 reaction equation
[C:32](=[O:33])([O-:34])[OH:35].[C:37]([BH3-:38])#[N:39].[CH2:41]([Cl:42])[Cl:43].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[c:7]([c:8]([CH3:19])[c:9]([C:11]([CH2:12][CH2:13][CH2:14][CH2:15][S:16][CH3:17])=[O:18])[o:10]2)[cH:20]1.[CH3:54][C:55](=[O:56])[OH:57].[CH3:58][CH2:59][N:60]([CH2:61][CH3:62])[CH2:63][CH3:64].[Cl-:49].[Cl-:51].[Cl-:52].[Cl-:53].[NH2:21][c:22]1[cH:23][cH:24][c:25]([C:26](=[O:27])[O:28][CH3:29])[cH:30][cH:31]1.[Na+:36].[Na+:40].[O:44]1[CH2:45][CH2:46][CH2:47][CH2:48]1.[Ti+4:50]>>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[c:7]([c:8]([CH3:19])[c:9]([CH:11]([CH2:12][CH2:13][CH2:14][CH2:15][S:16][CH3:17])[NH:21][c:22]3[cH:23][cH:24][c:25]([C:26](=[O:27])[O:28][CH3:29])[cH:30][cH:31]3)[o:10]2)[cH:20]1

Participants

12

Reactant 11

HCID 176Acetic AcidHCID 312Chloride4×HCID 769Bicarbonate IonHCID 923Sodium ion2×HCID 6344DichloromethaneHCID 8028TetrahydrofuranHCID 8471TriethylamineHCID 12082Methyl 4-aminobenzoateHCID 114942Titanium cation (4+)HCID 498716Cyano-borohydrideHCID 667773801-(5-Methoxy-3-methyl-1-benzofuran-2-yl)-5-(methylsulfanyl)pentan-1-one

Product 1

HCID 66777286Methyl 4-{[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)-5-(methylsulfanyl)pentyl]amino}benzoate

Sources & evidence

ORD record
ord-eb61a871104a47eca171dc238c425b6c
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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