1-(thiophen-2-ylmethyl)-2-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid

C21H20F3NO2S2 — CID 118363961

IUPAC1-(thiophen-2-ylmethyl)-2-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=CN(Cc2cccs2)C1SCCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F3NO2S2/c22-21(23,24)16-7-1-5-15(13-16)6-3-12-29-19-18(20(26)27)9-2-10-25(19)14-17-8-4-11-28-17/h1-2,4-5,7-11,13,19H,3,6,12,14H2,(H,26,27)
InChIKeyOOPUIYHHWGSHDH-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.80
Rot. Bonds8

About 1-(thiophen-2-ylmethyl)-2-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid

1-(thiophen-2-ylmethyl)-2-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid (PubChem CID 118363961) has the molecular formula C21H20F3NO2S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 1-(thiophen-2-ylmethyl)-2-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(thiophen-2-ylmethyl)-2-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid
PubChem CID118363961
Molecular FormulaC21H20F3NO2S2
Molecular Weight439.52 g/mol
Exact Mass439.09
IUPAC Name1-(thiophen-2-ylmethyl)-2-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=CN(Cc2cccs2)C1SCCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F3NO2S2/c22-21(23,24)16-7-1-5-15(13-16)6-3-12-29-19-18(20(26)27)9-2-10-25(19)14-17-8-4-11-28-17/h1-2,4-5,7-11,13,19H,3,6,12,14H2,(H,26,27)
InChIKeyOOPUIYHHWGSHDH-UHFFFAOYSA-N
XLogP5.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-4-phenyl-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
CID 45260082
1-[[5-[3-(Trifluoromethyl)phenyl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 59451866
1-[(3,5-difluorophenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid
CID 67133465
2-[3-(4-fluorophenyl)propylsulfanyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyridine-3-carboxylic acid
CID 67133489
1-[(3,4-difluorophenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid
CID 67133493
1-[(5-chlorothiophen-2-yl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid
CID 67133546
2-[4-(3,4-difluorophenyl)butylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid
CID 67133566
2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(4-fluorophenyl)methyl]-2H-pyridine-3-carboxylic acid
CID 67133655
1-[(2-fluorophenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid
CID 67133777
1-[(4-fluorophenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid
CID 67133811
1-[(3-fluorophenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid
CID 67133895
1-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridine-3-carboxylic acid
CID 67133955

Frequently Asked Questions

What is the IUPAC name of 1-(thiophen-2-ylmethyl)-2-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid?
The IUPAC name of 1-(thiophen-2-ylmethyl)-2-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid (CID 118363961) is 1-(thiophen-2-ylmethyl)-2-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-(thiophen-2-ylmethyl)-2-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-(thiophen-2-ylmethyl)-2-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid is O=C(O)C1=CC=CN(Cc2cccs2)C1SCCCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(thiophen-2-ylmethyl)-2-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid?
The InChIKey is OOPUIYHHWGSHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO2S2/c22-21(23,24)16-7-1-5-15(13-16)6-3-12-29-19-18(20(26)27)9-2-10-25(19)14-17-8-4-11-28-17/h1-2,4-5,7-11,13,19H,3,6,12,14H2,(H,26,27).
What are the key properties of 1-(thiophen-2-ylmethyl)-2-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid?
1-(thiophen-2-ylmethyl)-2-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid has a molecular weight of 439.52 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiophen-2-ylmethyl)-2-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 118363961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).