2-[3-[4-methyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid

C22H22F3NO2S2 — CID 67134425

IUPAC2-[3-[4-methyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid
SMILESCc1ccc(CCCSC2C(C(=O)O)=CC=CN2Cc2cccs2)cc1C(F)(F)F
InChIInChI=1S/C22H22F3NO2S2/c1-15-8-9-16(13-19(15)22(23,24)25)5-3-12-30-20-18(21(27)28)7-2-10-26(20)14-17-6-4-11-29-17/h2,4,6-11,13,20H,3,5,12,14H2,1H3,(H,27,28)
InChIKeyGGHSAFANCZLRJJ-UHFFFAOYSA-N
MW453.55 g/mol
LogP6.11
Rot. Bonds8

About 2-[3-[4-methyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid

2-[3-[4-methyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid (PubChem CID 67134425) has the molecular formula C22H22F3NO2S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 2-[3-[4-methyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-[4-methyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid
PubChem CID67134425
Molecular FormulaC22H22F3NO2S2
Molecular Weight453.55 g/mol
Exact Mass453.10
IUPAC Name2-[3-[4-methyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid
SMILESCc1ccc(CCCSC2C(C(=O)O)=CC=CN2Cc2cccs2)cc1C(F)(F)F
InChIInChI=1S/C22H22F3NO2S2/c1-15-8-9-16(13-19(15)22(23,24)25)5-3-12-30-20-18(21(27)28)7-2-10-26(20)14-17-6-4-11-29-17/h2,4,6-11,13,20H,3,5,12,14H2,1H3,(H,27,28)
InChIKeyGGHSAFANCZLRJJ-UHFFFAOYSA-N
XLogP6.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.55
LogP ≤ 56.11
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-(2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
CID 45260205
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
1-(thiophen-2-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridine-3-carboxylic acid
CID 67133955
2-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid
CID 67134100
2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3-methylphenyl)methyl]-2H-pyridine-3-carboxylic acid
CID 67134147
2-[3-[3-methyl-5-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid
CID 67134167
2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid
CID 67134260
2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-[(3,5-dimethylphenyl)methyl]-2H-pyridine-3-carboxylic acid
CID 67134334
6-fluoro-2-(3-phenylpropylsulfanyl)-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid
CID 67134365
[6-[3-[4-methyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate
CID 67134427
1-[4-(4-fluoro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 70360013

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-methyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid?
The IUPAC name of 2-[3-[4-methyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid (CID 67134425) is 2-[3-[4-methyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[3-[4-methyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 2-[3-[4-methyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid is Cc1ccc(CCCSC2C(C(=O)O)=CC=CN2Cc2cccs2)cc1C(F)(F)F.
What is the InChIKey of 2-[3-[4-methyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid?
The InChIKey is GGHSAFANCZLRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO2S2/c1-15-8-9-16(13-19(15)22(23,24)25)5-3-12-30-20-18(21(27)28)7-2-10-26(20)14-17-6-4-11-29-17/h2,4,6-11,13,20H,3,5,12,14H2,1H3,(H,27,28).
What are the key properties of 2-[3-[4-methyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid?
2-[3-[4-methyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid has a molecular weight of 453.55 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-methyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67134425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).