2-[3-[3-methyl-5-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid

C22H22F3NO2S2 — CID 67134167

About 2-[3-[3-methyl-5-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid

2-[3-[3-methyl-5-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid (PubChem CID 67134167) has the molecular formula C22H22F3NO2S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 2-[3-[3-methyl-5-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[3-methyl-5-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid
• PubChem CID: 67134167
• Molecular Formula: C22H22F3NO2S2
• Molecular Weight: 453.55 g/mol
• Exact Mass: 453.10
• IUPAC Name: 2-[3-[3-methyl-5-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid
• SMILES: Cc1cc(CCCSC2C(C(=O)O)=CC=CN2Cc2cccs2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C22H22F3NO2S2/c1-15-11-16(13-17(12-15)22(23,24)25)5-3-10-30-20-19(21(27)28)7-2-8-26(20)14-18-6-4-9-29-18/h2,4,6-9,11-13,20H,3,5,10,14H2,1H3,(H,27,28)
• InChIKey: RUISHBPZMQPKGL-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.55
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-methyl-5-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid?

The IUPAC name of 2-[3-[3-methyl-5-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid (CID 67134167) is 2-[3-[3-methyl-5-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid.

What is the SMILES notation for 2-[3-[3-methyl-5-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid?

The canonical SMILES for 2-[3-[3-methyl-5-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid is Cc1cc(CCCSC2C(C(=O)O)=CC=CN2Cc2cccs2)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[3-[3-methyl-5-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid?

The InChIKey is RUISHBPZMQPKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO2S2/c1-15-11-16(13-17(12-15)22(23,24)25)5-3-10-30-20-19(21(27)28)7-2-8-26(20)14-18-6-4-9-29-18/h2,4,6-9,11-13,20H,3,5,10,14H2,1H3,(H,27,28).

What are the key properties of 2-[3-[3-methyl-5-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid?

2-[3-[3-methyl-5-(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-[3-methyl-5-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67134167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).