methyl 2-[4-hydroxy-2-methyl-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate

C20H18F3NO4S — CID 130284227

IUPACmethyl 2-[4-hydroxy-2-methyl-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate
SMILESCOC(=O)Cc1c(C)sc2cc(OCc3ccc(C(F)(F)F)nc3C)cc(O)c12
InChIInChI=1S/C20H18F3NO4S/c1-10-12(4-5-17(24-10)20(21,22)23)9-28-13-6-15(25)19-14(8-18(26)27-3)11(2)29-16(19)7-13/h4-7,25H,8-9H2,1-3H3
InChIKeyRAXAMGKAJYNUHO-UHFFFAOYSA-N
MW425.43 g/mol
LogP4.93
Rot. Bonds5

About methyl 2-[4-hydroxy-2-methyl-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate

methyl 2-[4-hydroxy-2-methyl-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate (PubChem CID 130284227) has the molecular formula C20H18F3NO4S and a molecular weight of 425.43 g/mol. Its IUPAC name is methyl 2-[4-hydroxy-2-methyl-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-hydroxy-2-methyl-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate
PubChem CID130284227
Molecular FormulaC20H18F3NO4S
Molecular Weight425.43 g/mol
Exact Mass425.09
IUPAC Namemethyl 2-[4-hydroxy-2-methyl-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate
SMILESCOC(=O)Cc1c(C)sc2cc(OCc3ccc(C(F)(F)F)nc3C)cc(O)c12
InChIInChI=1S/C20H18F3NO4S/c1-10-12(4-5-17(24-10)20(21,22)23)9-28-13-6-15(25)19-14(8-18(26)27-3)11(2)29-16(19)7-13/h4-7,25H,8-9H2,1-3H3
InChIKeyRAXAMGKAJYNUHO-UHFFFAOYSA-N
XLogP4.93
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-hydroxy-2-methyl-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-hydroxy-1-benzothiophen-3-yl]acetate
CID 123497165
methyl 2-[5-hydroxy-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 133097179
3-(chloromethyl)-2-methyl-6-(trifluoromethyl)pyridine
CID 59834815
methyl 2-[5-hydroxy-2-methyl-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134658771
2-[(2S)-1-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 67085416
methyl 2-[6-(difluoromethyl)-5-hydroxy-2-methyl-3-pyridinyl]acetate
CID 133103275
methyl 2-(5-hydroxy-2-methyl-3-pyridinyl)acetate
CID 131095817
methyl 2-[4-chloro-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 133097692
methyl 2-[3-hydroxy-4-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetate
CID 134666003
2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-formyl-1-benzothiophen-3-yl]acetic acid
CID 118656141
methyl 2-[4-bromo-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 133097930
methyl 2-[4-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate
CID 133097135

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-hydroxy-2-methyl-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate?
The IUPAC name of methyl 2-[4-hydroxy-2-methyl-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate (CID 130284227) is methyl 2-[4-hydroxy-2-methyl-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-hydroxy-2-methyl-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate?
The canonical SMILES for methyl 2-[4-hydroxy-2-methyl-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate is COC(=O)Cc1c(C)sc2cc(OCc3ccc(C(F)(F)F)nc3C)cc(O)c12.
What is the InChIKey of methyl 2-[4-hydroxy-2-methyl-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate?
The InChIKey is RAXAMGKAJYNUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO4S/c1-10-12(4-5-17(24-10)20(21,22)23)9-28-13-6-15(25)19-14(8-18(26)27-3)11(2)29-16(19)7-13/h4-7,25H,8-9H2,1-3H3.
What are the key properties of methyl 2-[4-hydroxy-2-methyl-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate?
methyl 2-[4-hydroxy-2-methyl-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate has a molecular weight of 425.43 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-hydroxy-2-methyl-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate is sourced from PubChem (CID 130284227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).