2-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]butanoic acid

C20H18F3NO3S — CID 118656261

IUPAC2-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]butanoic acid
SMILESCCC(C(=O)O)c1csc2cc(OCc3ccc(C(F)(F)F)nc3C)ccc12
InChIInChI=1S/C20H18F3NO3S/c1-3-14(19(25)26)16-10-28-17-8-13(5-6-15(16)17)27-9-12-4-7-18(20(21,22)23)24-11(12)2/h4-8,10,14H,3,9H2,1-2H3,(H,25,26)
InChIKeyHVFFGRVEEUXQKX-UHFFFAOYSA-N
MW409.43 g/mol
LogP5.78
Rot. Bonds6

About 2-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]butanoic acid

2-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]butanoic acid (PubChem CID 118656261) has the molecular formula C20H18F3NO3S and a molecular weight of 409.43 g/mol. Its IUPAC name is 2-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]butanoic acid
PubChem CID118656261
Molecular FormulaC20H18F3NO3S
Molecular Weight409.43 g/mol
Exact Mass409.10
IUPAC Name2-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]butanoic acid
SMILESCCC(C(=O)O)c1csc2cc(OCc3ccc(C(F)(F)F)nc3C)ccc12
InChIInChI=1S/C20H18F3NO3S/c1-3-14(19(25)26)16-10-28-17-8-13(5-6-15(16)17)27-9-12-4-7-18(20(21,22)23)24-11(12)2/h4-8,10,14H,3,9H2,1-2H3,(H,25,26)
InChIKeyHVFFGRVEEUXQKX-UHFFFAOYSA-N
XLogP5.78
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.43
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]butanoic acid?
The IUPAC name of 2-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]butanoic acid (CID 118656261) is 2-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]butanoic acid.
What is the SMILES notation for 2-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]butanoic acid?
The canonical SMILES for 2-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]butanoic acid is CCC(C(=O)O)c1csc2cc(OCc3ccc(C(F)(F)F)nc3C)ccc12.
What is the InChIKey of 2-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]butanoic acid?
The InChIKey is HVFFGRVEEUXQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO3S/c1-3-14(19(25)26)16-10-28-17-8-13(5-6-15(16)17)27-9-12-4-7-18(20(21,22)23)24-11(12)2/h4-8,10,14H,3,9H2,1-2H3,(H,25,26).
What are the key properties of 2-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]butanoic acid?
2-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]butanoic acid has a molecular weight of 409.43 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]butanoic acid is sourced from PubChem (CID 118656261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).