3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4,4,4-trifluorobutanoic acid

C11H12F3NO2S — CID 63069451

IUPAC3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(N1CCc2sccc2C1)C(F)(F)F
InChIInChI=1S/C11H12F3NO2S/c12-11(13,14)9(5-10(16)17)15-3-1-8-7(6-15)2-4-18-8/h2,4,9H,1,3,5-6H2,(H,16,17)
InChIKeyOCNVAOTWWXPXBG-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.51
Rot. Bonds3

About 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4,4,4-trifluorobutanoic acid

3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4,4,4-trifluorobutanoic acid (PubChem CID 63069451) has the molecular formula C11H12F3NO2S and a molecular weight of 279.28 g/mol. Its IUPAC name is 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4,4,4-trifluorobutanoic acid
PubChem CID63069451
Molecular FormulaC11H12F3NO2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC Name3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(N1CCc2sccc2C1)C(F)(F)F
InChIInChI=1S/C11H12F3NO2S/c12-11(13,14)9(5-10(16)17)15-3-1-8-7(6-15)2-4-18-8/h2,4,9H,1,3,5-6H2,(H,16,17)
InChIKeyOCNVAOTWWXPXBG-UHFFFAOYSA-N
XLogP2.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4,4,4-trifluorobutanoic acid (CID 63069451) is 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4,4,4-trifluorobutanoic acid is O=C(O)CC(N1CCc2sccc2C1)C(F)(F)F.
What is the InChIKey of 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4,4,4-trifluorobutanoic acid?
The InChIKey is OCNVAOTWWXPXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2S/c12-11(13,14)9(5-10(16)17)15-3-1-8-7(6-15)2-4-18-8/h2,4,9H,1,3,5-6H2,(H,16,17).
What are the key properties of 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4,4,4-trifluorobutanoic acid?
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4,4,4-trifluorobutanoic acid has a molecular weight of 279.28 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 63069451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).