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

C12H14F3NO2S — CID 80996537

IUPAC3,3,3-trifluoro-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]propanoic acid
SMILESCC1c2ccsc2CCN1CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H14F3NO2S/c1-7-8-3-5-19-10(8)2-4-16(7)6-9(11(17)18)12(13,14)15/h3,5,7,9H,2,4,6H2,1H3,(H,17,18)
InChIKeyVCYVXHPCHRUHIX-UHFFFAOYSA-N
MW293.31 g/mol
LogP2.93
Rot. Bonds3

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

3,3,3-trifluoro-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]propanoic acid (PubChem CID 80996537) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]propanoic acid
PubChem CID80996537
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Name3,3,3-trifluoro-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]propanoic acid
SMILESCC1c2ccsc2CCN1CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H14F3NO2S/c1-7-8-3-5-19-10(8)2-4-16(7)6-9(11(17)18)12(13,14)15/h3,5,7,9H,2,4,6H2,1H3,(H,17,18)
InChIKeyVCYVXHPCHRUHIX-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]propanoic acid (CID 80996537) is 3,3,3-trifluoro-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]propanoic acid is CC1c2ccsc2CCN1CC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]propanoic acid?
The InChIKey is VCYVXHPCHRUHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c1-7-8-3-5-19-10(8)2-4-16(7)6-9(11(17)18)12(13,14)15/h3,5,7,9H,2,4,6H2,1H3,(H,17,18).
What are the key properties of 3,3,3-trifluoro-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]propanoic acid?
3,3,3-trifluoro-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]propanoic acid has a molecular weight of 293.31 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]propanoic acid is sourced from PubChem (CID 80996537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).