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

C12H14F3NO2S — CID 63068663

IUPAC4,4,4-trifluoro-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanoic acid
SMILESCC1c2ccsc2CCN1C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C12H14F3NO2S/c1-7-8-3-5-19-9(8)2-4-16(7)10(6-11(17)18)12(13,14)15/h3,5,7,10H,2,4,6H2,1H3,(H,17,18)
InChIKeySQNGBQNCBGIDGL-UHFFFAOYSA-N
MW293.31 g/mol
LogP3.07
Rot. Bonds3

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

4,4,4-trifluoro-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanoic acid (PubChem CID 63068663) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanoic acid
PubChem CID63068663
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Name4,4,4-trifluoro-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanoic acid
SMILESCC1c2ccsc2CCN1C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C12H14F3NO2S/c1-7-8-3-5-19-9(8)2-4-16(7)10(6-11(17)18)12(13,14)15/h3,5,7,10H,2,4,6H2,1H3,(H,17,18)
InChIKeySQNGBQNCBGIDGL-UHFFFAOYSA-N
XLogP3.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanoic acid (CID 63068663) is 4,4,4-trifluoro-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanoic acid is CC1c2ccsc2CCN1C(CC(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanoic acid?
The InChIKey is SQNGBQNCBGIDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c1-7-8-3-5-19-9(8)2-4-16(7)10(6-11(17)18)12(13,14)15/h3,5,7,10H,2,4,6H2,1H3,(H,17,18).
What are the key properties of 4,4,4-trifluoro-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanoic acid?
4,4,4-trifluoro-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanoic acid has a molecular weight of 293.31 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanoic acid is sourced from PubChem (CID 63068663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).