methyl 2-[4-fluoro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetate

C17H14F4N2O3S — CID 118667066

IUPACmethyl 2-[4-fluoro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetate
SMILESCOC(=O)Cc1csc2cc(OCc3cc(C(F)(F)F)nn3C)cc(F)c12
InChIInChI=1S/C17H14F4N2O3S/c1-23-10(4-14(22-23)17(19,20)21)7-26-11-5-12(18)16-9(3-15(24)25-2)8-27-13(16)6-11/h4-6,8H,3,7H2,1-2H3
InChIKeyNVEDKECZVBPZBG-UHFFFAOYSA-N
MW402.37 g/mol
LogP4.09
Rot. Bonds5

About methyl 2-[4-fluoro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetate

methyl 2-[4-fluoro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetate (PubChem CID 118667066) has the molecular formula C17H14F4N2O3S and a molecular weight of 402.37 g/mol. Its IUPAC name is methyl 2-[4-fluoro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-fluoro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetate
PubChem CID118667066
Molecular FormulaC17H14F4N2O3S
Molecular Weight402.37 g/mol
Exact Mass402.07
IUPAC Namemethyl 2-[4-fluoro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetate
SMILESCOC(=O)Cc1csc2cc(OCc3cc(C(F)(F)F)nn3C)cc(F)c12
InChIInChI=1S/C17H14F4N2O3S/c1-23-10(4-14(22-23)17(19,20)21)7-26-11-5-12(18)16-9(3-15(24)25-2)8-27-13(16)6-11/h4-6,8H,3,7H2,1-2H3
InChIKeyNVEDKECZVBPZBG-UHFFFAOYSA-N
XLogP4.09
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-fluoro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetate?
The IUPAC name of methyl 2-[4-fluoro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetate (CID 118667066) is methyl 2-[4-fluoro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-fluoro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetate?
The canonical SMILES for methyl 2-[4-fluoro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetate is COC(=O)Cc1csc2cc(OCc3cc(C(F)(F)F)nn3C)cc(F)c12.
What is the InChIKey of methyl 2-[4-fluoro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetate?
The InChIKey is NVEDKECZVBPZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N2O3S/c1-23-10(4-14(22-23)17(19,20)21)7-26-11-5-12(18)16-9(3-15(24)25-2)8-27-13(16)6-11/h4-6,8H,3,7H2,1-2H3.
What are the key properties of methyl 2-[4-fluoro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetate?
methyl 2-[4-fluoro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetate has a molecular weight of 402.37 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-fluoro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetate is sourced from PubChem (CID 118667066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).