5-(2-cyano-3,3,3-trifluoropropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid

C12H11F3N2O2S — CID 103371525

IUPAC5-(2-cyano-3,3,3-trifluoropropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
SMILESN#CC(CN1CCc2sccc2C1C(=O)O)C(F)(F)F
InChIInChI=1S/C12H11F3N2O2S/c13-12(14,15)7(5-16)6-17-3-1-9-8(2-4-20-9)10(17)11(18)19/h2,4,7,10H,1,3,6H2,(H,18,19)
InChIKeyWPUTVEZBRZGLGK-UHFFFAOYSA-N
MW304.29 g/mol
LogP2.43
Rot. Bonds3

About 5-(2-cyano-3,3,3-trifluoropropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid

5-(2-cyano-3,3,3-trifluoropropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid (PubChem CID 103371525) has the molecular formula C12H11F3N2O2S and a molecular weight of 304.29 g/mol. Its IUPAC name is 5-(2-cyano-3,3,3-trifluoropropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-cyano-3,3,3-trifluoropropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
PubChem CID103371525
Molecular FormulaC12H11F3N2O2S
Molecular Weight304.29 g/mol
Exact Mass304.05
IUPAC Name5-(2-cyano-3,3,3-trifluoropropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
SMILESN#CC(CN1CCc2sccc2C1C(=O)O)C(F)(F)F
InChIInChI=1S/C12H11F3N2O2S/c13-12(14,15)7(5-16)6-17-3-1-9-8(2-4-20-9)10(17)11(18)19/h2,4,7,10H,1,3,6H2,(H,18,19)
InChIKeyWPUTVEZBRZGLGK-UHFFFAOYSA-N
XLogP2.43
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(2-cyano-3,3,3-trifluoropropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid with MolForge

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Related Compounds

5-(2-ethylbutyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 65072315
5-[2-(trifluoromethylsulfanyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 116616773
5-[(Z)-3-chloro-2-methylprop-2-enyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 106439237
5-[3-oxo-3-(propan-2-ylamino)propyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 62627341
5-[(5-bromo-2-hydroxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 107740151
5-[(2,5-dichlorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 65316699
5-[(4-fluoro-3-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 65071713
5-hexan-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 114079827
5-[2-(1-methylimidazol-2-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 114528732
5-(2-methoxy-2-methylpropanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 103018511
5-[(5-nitrothiophen-3-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 65071912
5-[2-[(2-methylpropan-2-yl)oxy]acetyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 115949250

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyano-3,3,3-trifluoropropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid?
The IUPAC name of 5-(2-cyano-3,3,3-trifluoropropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid (CID 103371525) is 5-(2-cyano-3,3,3-trifluoropropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid.
What is the SMILES notation for 5-(2-cyano-3,3,3-trifluoropropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid?
The canonical SMILES for 5-(2-cyano-3,3,3-trifluoropropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid is N#CC(CN1CCc2sccc2C1C(=O)O)C(F)(F)F.
What is the InChIKey of 5-(2-cyano-3,3,3-trifluoropropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid?
The InChIKey is WPUTVEZBRZGLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2S/c13-12(14,15)7(5-16)6-17-3-1-9-8(2-4-20-9)10(17)11(18)19/h2,4,7,10H,1,3,6H2,(H,18,19).
What are the key properties of 5-(2-cyano-3,3,3-trifluoropropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid?
5-(2-cyano-3,3,3-trifluoropropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid has a molecular weight of 304.29 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyano-3,3,3-trifluoropropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid is sourced from PubChem (CID 103371525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).