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

C21H19F3N2O4S — CID 23132819

IUPAC2-methyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophene-2-carbonyl]amino]butanoic acid
SMILESCCC(C)(NC(=O)c1sc2ccccc2c1OCc1ccc(C(F)(F)F)nc1)C(=O)O
InChIInChI=1S/C21H19F3N2O4S/c1-3-20(2,19(28)29)26-18(27)17-16(13-6-4-5-7-14(13)31-17)30-11-12-8-9-15(25-10-12)21(22,23)24/h4-10H,3,11H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyUSZYXPWDVDSKKA-UHFFFAOYSA-N
MW452.45 g/mol
LogP4.88
Rot. Bonds7

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

2-methyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophene-2-carbonyl]amino]butanoic acid (PubChem CID 23132819) has the molecular formula C21H19F3N2O4S and a molecular weight of 452.45 g/mol. Its IUPAC name is 2-methyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophene-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophene-2-carbonyl]amino]butanoic acid
PubChem CID23132819
Molecular FormulaC21H19F3N2O4S
Molecular Weight452.45 g/mol
Exact Mass452.10
IUPAC Name2-methyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophene-2-carbonyl]amino]butanoic acid
SMILESCCC(C)(NC(=O)c1sc2ccccc2c1OCc1ccc(C(F)(F)F)nc1)C(=O)O
InChIInChI=1S/C21H19F3N2O4S/c1-3-20(2,19(28)29)26-18(27)17-16(13-6-4-5-7-14(13)31-17)30-11-12-8-9-15(25-10-12)21(22,23)24/h4-10H,3,11H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyUSZYXPWDVDSKKA-UHFFFAOYSA-N
XLogP4.88
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophene-2-carbonyl]amino]butanoic acid?
The IUPAC name of 2-methyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophene-2-carbonyl]amino]butanoic acid (CID 23132819) is 2-methyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophene-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophene-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 2-methyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophene-2-carbonyl]amino]butanoic acid is CCC(C)(NC(=O)c1sc2ccccc2c1OCc1ccc(C(F)(F)F)nc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophene-2-carbonyl]amino]butanoic acid?
The InChIKey is USZYXPWDVDSKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O4S/c1-3-20(2,19(28)29)26-18(27)17-16(13-6-4-5-7-14(13)31-17)30-11-12-8-9-15(25-10-12)21(22,23)24/h4-10H,3,11H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 2-methyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophene-2-carbonyl]amino]butanoic acid?
2-methyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophene-2-carbonyl]amino]butanoic acid has a molecular weight of 452.45 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophene-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 23132819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).