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

C19H15F4NO3S — CID 118667067

IUPACmethyl 2-[4-fluoro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate
SMILESCOC(=O)Cc1csc2cc(OCc3ccc(C(F)(F)F)nc3C)cc(F)c12
InChIInChI=1S/C19H15F4NO3S/c1-10-11(3-4-16(24-10)19(21,22)23)8-27-13-6-14(20)18-12(5-17(25)26-2)9-28-15(18)7-13/h3-4,6-7,9H,5,8H2,1-2H3
InChIKeyVKLCHDOAHQYLMH-UHFFFAOYSA-N
MW413.39 g/mol
LogP5.06
Rot. Bonds5

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

methyl 2-[4-fluoro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate (PubChem CID 118667067) has the molecular formula C19H15F4NO3S and a molecular weight of 413.39 g/mol. Its IUPAC name is methyl 2-[4-fluoro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-fluoro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate
PubChem CID118667067
Molecular FormulaC19H15F4NO3S
Molecular Weight413.39 g/mol
Exact Mass413.07
IUPAC Namemethyl 2-[4-fluoro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate
SMILESCOC(=O)Cc1csc2cc(OCc3ccc(C(F)(F)F)nc3C)cc(F)c12
InChIInChI=1S/C19H15F4NO3S/c1-10-11(3-4-16(24-10)19(21,22)23)8-27-13-6-14(20)18-12(5-17(25)26-2)9-28-15(18)7-13/h3-4,6-7,9H,5,8H2,1-2H3
InChIKeyVKLCHDOAHQYLMH-UHFFFAOYSA-N
XLogP5.06
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.39
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-fluoro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate?
The IUPAC name of methyl 2-[4-fluoro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate (CID 118667067) is methyl 2-[4-fluoro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-fluoro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate?
The canonical SMILES for methyl 2-[4-fluoro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate is COC(=O)Cc1csc2cc(OCc3ccc(C(F)(F)F)nc3C)cc(F)c12.
What is the InChIKey of methyl 2-[4-fluoro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate?
The InChIKey is VKLCHDOAHQYLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4NO3S/c1-10-11(3-4-16(24-10)19(21,22)23)8-27-13-6-14(20)18-12(5-17(25)26-2)9-28-15(18)7-13/h3-4,6-7,9H,5,8H2,1-2H3.
What are the key properties of methyl 2-[4-fluoro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate?
methyl 2-[4-fluoro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate has a molecular weight of 413.39 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-fluoro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate is sourced from PubChem (CID 118667067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).