[6-[3-[3-methyl-5-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate

C22H22F3NO3S2 — CID 67134170

About [6-[3-[3-methyl-5-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate

[6-[3-[3-methyl-5-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate (PubChem CID 67134170) has the molecular formula C22H22F3NO3S2 and a molecular weight of 469.55 g/mol. Its IUPAC name is [6-[3-[3-methyl-5-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [6-[3-[3-methyl-5-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate
• PubChem CID: 67134170
• Molecular Formula: C22H22F3NO3S2
• Molecular Weight: 469.55 g/mol
• Exact Mass: 469.10
• IUPAC Name: [6-[3-[3-methyl-5-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate
• SMILES: Cc1cc(CCCSC2=C(OC(=O)O)C=CCN2Cc2cccs2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C22H22F3NO3S2/c1-15-11-16(13-17(12-15)22(23,24)25)5-3-10-31-20-19(29-21(27)28)7-2-8-26(20)14-18-6-4-9-30-18/h2,4,6-7,9,11-13H,3,5,8,10,14H2,1H3,(H,27,28)
• InChIKey: YVPJTTBESOVCQD-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.55
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[3-[3-methyl-5-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate?

The IUPAC name of [6-[3-[3-methyl-5-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate (CID 67134170) is [6-[3-[3-methyl-5-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate.

What is the SMILES notation for [6-[3-[3-methyl-5-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate?

The canonical SMILES for [6-[3-[3-methyl-5-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate is Cc1cc(CCCSC2=C(OC(=O)O)C=CCN2Cc2cccs2)cc(C(F)(F)F)c1.

What is the InChIKey of [6-[3-[3-methyl-5-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate?

The InChIKey is YVPJTTBESOVCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO3S2/c1-15-11-16(13-17(12-15)22(23,24)25)5-3-10-31-20-19(29-21(27)28)7-2-8-26(20)14-18-6-4-9-30-18/h2,4,6-7,9,11-13H,3,5,8,10,14H2,1H3,(H,27,28).

What are the key properties of [6-[3-[3-methyl-5-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate?

[6-[3-[3-methyl-5-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate has a molecular weight of 469.55 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[3-[3-methyl-5-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate is sourced from PubChem (CID 67134170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).