2-ethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophene-2-carbonyl]amino]butanoic acid

C22H21F3N2O4S — CID 66701265

IUPAC2-ethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophene-2-carbonyl]amino]butanoic acid
SMILESCCC(CC)(NC(=O)c1sc2ccccc2c1OCc1ccc(C(F)(F)F)nc1)C(=O)O
InChIInChI=1S/C22H21F3N2O4S/c1-3-21(4-2,20(29)30)27-19(28)18-17(14-7-5-6-8-15(14)32-18)31-12-13-9-10-16(26-11-13)22(23,24)25/h5-11H,3-4,12H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyYSJDHEQQJVGQAX-UHFFFAOYSA-N
MW466.48 g/mol
LogP5.27
Rot. Bonds8

About 2-ethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophene-2-carbonyl]amino]butanoic acid

2-ethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophene-2-carbonyl]amino]butanoic acid (PubChem CID 66701265) has the molecular formula C22H21F3N2O4S and a molecular weight of 466.48 g/mol. Its IUPAC name is 2-ethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophene-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophene-2-carbonyl]amino]butanoic acid
PubChem CID66701265
Molecular FormulaC22H21F3N2O4S
Molecular Weight466.48 g/mol
Exact Mass466.12
IUPAC Name2-ethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophene-2-carbonyl]amino]butanoic acid
SMILESCCC(CC)(NC(=O)c1sc2ccccc2c1OCc1ccc(C(F)(F)F)nc1)C(=O)O
InChIInChI=1S/C22H21F3N2O4S/c1-3-21(4-2,20(29)30)27-19(28)18-17(14-7-5-6-8-15(14)32-18)31-12-13-9-10-16(26-11-13)22(23,24)25/h5-11H,3-4,12H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyYSJDHEQQJVGQAX-UHFFFAOYSA-N
XLogP5.27
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.48
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophene-2-carbonyl]amino]butanoic acid?
The IUPAC name of 2-ethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophene-2-carbonyl]amino]butanoic acid (CID 66701265) is 2-ethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophene-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophene-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophene-2-carbonyl]amino]butanoic acid is CCC(CC)(NC(=O)c1sc2ccccc2c1OCc1ccc(C(F)(F)F)nc1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophene-2-carbonyl]amino]butanoic acid?
The InChIKey is YSJDHEQQJVGQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4S/c1-3-21(4-2,20(29)30)27-19(28)18-17(14-7-5-6-8-15(14)32-18)31-12-13-9-10-16(26-11-13)22(23,24)25/h5-11H,3-4,12H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2-ethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophene-2-carbonyl]amino]butanoic acid?
2-ethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophene-2-carbonyl]amino]butanoic acid has a molecular weight of 466.48 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophene-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 66701265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).