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

C21H20F3NO3S2 — CID 118363963

IUPAC[1-(thiophen-2-ylmethyl)-6-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
SMILESO=C(O)OC1=C(SCCCc2cccc(C(F)(F)F)c2)N(Cc2cccs2)CC=C1
InChIInChI=1S/C21H20F3NO3S2/c22-21(23,24)16-7-1-5-15(13-16)6-3-12-30-19-18(28-20(26)27)9-2-10-25(19)14-17-8-4-11-29-17/h1-2,4-5,7-9,11,13H,3,6,10,12,14H2,(H,26,27)
InChIKeyZDWBBPPYKGFWMA-UHFFFAOYSA-N
MW455.52 g/mol
LogP6.37
Rot. Bonds8

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

[1-(thiophen-2-ylmethyl)-6-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate (PubChem CID 118363963) has the molecular formula C21H20F3NO3S2 and a molecular weight of 455.52 g/mol. Its IUPAC name is [1-(thiophen-2-ylmethyl)-6-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(thiophen-2-ylmethyl)-6-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
PubChem CID118363963
Molecular FormulaC21H20F3NO3S2
Molecular Weight455.52 g/mol
Exact Mass455.08
IUPAC Name[1-(thiophen-2-ylmethyl)-6-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
SMILESO=C(O)OC1=C(SCCCc2cccc(C(F)(F)F)c2)N(Cc2cccs2)CC=C1
InChIInChI=1S/C21H20F3NO3S2/c22-21(23,24)16-7-1-5-15(13-16)6-3-12-30-19-18(28-20(26)27)9-2-10-25(19)14-17-8-4-11-29-17/h1-2,4-5,7-9,11,13H,3,6,10,12,14H2,(H,26,27)
InChIKeyZDWBBPPYKGFWMA-UHFFFAOYSA-N
XLogP6.37
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(thiophen-2-ylmethyl)-6-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
The IUPAC name of [1-(thiophen-2-ylmethyl)-6-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate (CID 118363963) is [1-(thiophen-2-ylmethyl)-6-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate.
What is the SMILES notation for [1-(thiophen-2-ylmethyl)-6-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
The canonical SMILES for [1-(thiophen-2-ylmethyl)-6-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate is O=C(O)OC1=C(SCCCc2cccc(C(F)(F)F)c2)N(Cc2cccs2)CC=C1.
What is the InChIKey of [1-(thiophen-2-ylmethyl)-6-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
The InChIKey is ZDWBBPPYKGFWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO3S2/c22-21(23,24)16-7-1-5-15(13-16)6-3-12-30-19-18(28-20(26)27)9-2-10-25(19)14-17-8-4-11-29-17/h1-2,4-5,7-9,11,13H,3,6,10,12,14H2,(H,26,27).
What are the key properties of [1-(thiophen-2-ylmethyl)-6-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
[1-(thiophen-2-ylmethyl)-6-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate has a molecular weight of 455.52 g/mol, XLogP of 6.37, 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-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate is sourced from PubChem (CID 118363963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).