[1-(thiophen-2-ylmethyl)-6-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate

C22H22F3NO3S2 — CID 67133956

About [1-(thiophen-2-ylmethyl)-6-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate

[1-(thiophen-2-ylmethyl)-6-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate (PubChem CID 67133956) has the molecular formula C22H22F3NO3S2 and a molecular weight of 469.55 g/mol. Its IUPAC name is [1-(thiophen-2-ylmethyl)-6-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [1-(thiophen-2-ylmethyl)-6-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
• PubChem CID: 67133956
• Molecular Formula: C22H22F3NO3S2
• Molecular Weight: 469.55 g/mol
• Exact Mass: 469.10
• IUPAC Name: [1-(thiophen-2-ylmethyl)-6-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
• SMILES: CC(CCc1cccc(C(F)(F)F)c1)SC1=C(OC(=O)O)C=CCN1Cc1cccs1
• InChI: InChI=1S/C22H22F3NO3S2/c1-15(9-10-16-5-2-6-17(13-16)22(23,24)25)31-20-19(29-21(27)28)8-3-11-26(20)14-18-7-4-12-30-18/h2-8,12-13,15H,9-11,14H2,1H3,(H,27,28)
• InChIKey: PPFGRVKTTJVDGN-UHFFFAOYSA-N
• XLogP: 6.76
• 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	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-(thiophen-2-ylmethyl)-6-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?

The IUPAC name of [1-(thiophen-2-ylmethyl)-6-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate (CID 67133956) is [1-(thiophen-2-ylmethyl)-6-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate.

What is the SMILES notation for [1-(thiophen-2-ylmethyl)-6-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?

The canonical SMILES for [1-(thiophen-2-ylmethyl)-6-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate is CC(CCc1cccc(C(F)(F)F)c1)SC1=C(OC(=O)O)C=CCN1Cc1cccs1.

What is the InChIKey of [1-(thiophen-2-ylmethyl)-6-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?

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

What are the key properties of [1-(thiophen-2-ylmethyl)-6-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?

[1-(thiophen-2-ylmethyl)-6-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate has a molecular weight of 469.55 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(thiophen-2-ylmethyl)-6-[4-[3-(trifluoromethyl)phenyl]butan-2-ylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate is sourced from PubChem (CID 67133956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).