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

C11H12F3NO2S2 — CID 116616773

IUPAC5-[2-(trifluoromethylsulfanyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
SMILESO=C(O)C1c2ccsc2CCN1CCSC(F)(F)F
InChIInChI=1S/C11H12F3NO2S2/c12-11(13,14)19-6-4-15-3-1-8-7(2-5-18-8)9(15)10(16)17/h2,5,9H,1,3-4,6H2,(H,16,17)
InChIKeyJUUDPYHJSGMHAK-UHFFFAOYSA-N
MW311.35 g/mol
LogP2.98
Rot. Bonds4

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

5-[2-(trifluoromethylsulfanyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid (PubChem CID 116616773) has the molecular formula C11H12F3NO2S2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 5-[2-(trifluoromethylsulfanyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-(trifluoromethylsulfanyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
PubChem CID116616773
Molecular FormulaC11H12F3NO2S2
Molecular Weight311.35 g/mol
Exact Mass311.03
IUPAC Name5-[2-(trifluoromethylsulfanyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
SMILESO=C(O)C1c2ccsc2CCN1CCSC(F)(F)F
InChIInChI=1S/C11H12F3NO2S2/c12-11(13,14)19-6-4-15-3-1-8-7(2-5-18-8)9(15)10(16)17/h2,5,9H,1,3-4,6H2,(H,16,17)
InChIKeyJUUDPYHJSGMHAK-UHFFFAOYSA-N
XLogP2.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

5-(2-cyano-3,3,3-trifluoropropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 103371525
5-[3-oxo-3-(propan-2-ylamino)propyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 62627341
5-(2-ethylbutyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 65072315
5-[(Z)-3-chloro-2-methylprop-2-enyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 106439237
5-[2-(1-methylimidazol-2-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 114528732
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-[(5-bromo-2-hydroxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 107740151
5-hexan-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 114079827
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-(trifluoromethylsulfanyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid?
The IUPAC name of 5-[2-(trifluoromethylsulfanyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid (CID 116616773) is 5-[2-(trifluoromethylsulfanyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid.
What is the SMILES notation for 5-[2-(trifluoromethylsulfanyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid?
The canonical SMILES for 5-[2-(trifluoromethylsulfanyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid is O=C(O)C1c2ccsc2CCN1CCSC(F)(F)F.
What is the InChIKey of 5-[2-(trifluoromethylsulfanyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid?
The InChIKey is JUUDPYHJSGMHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2S2/c12-11(13,14)19-6-4-15-3-1-8-7(2-5-18-8)9(15)10(16)17/h2,5,9H,1,3-4,6H2,(H,16,17).
What are the key properties of 5-[2-(trifluoromethylsulfanyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid?
5-[2-(trifluoromethylsulfanyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid has a molecular weight of 311.35 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(trifluoromethylsulfanyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid is sourced from PubChem (CID 116616773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).