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

C21H20F3NO3S3 — CID 118363982

IUPAC[1-(thiophen-2-ylmethyl)-6-[2-[3-(trifluoromethyl)phenyl]sulfanylpropylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
SMILESCC(CSC1=C(OC(=O)O)C=CCN1Cc1cccs1)Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F3NO3S3/c1-14(31-16-6-2-5-15(11-16)21(22,23)24)13-30-19-18(28-20(26)27)8-3-9-25(19)12-17-7-4-10-29-17/h2-8,10-11,14H,9,12-13H2,1H3,(H,26,27)
InChIKeyBRNOKIVSOJHUKI-UHFFFAOYSA-N
MW487.59 g/mol
LogP6.92
Rot. Bonds8

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

[1-(thiophen-2-ylmethyl)-6-[2-[3-(trifluoromethyl)phenyl]sulfanylpropylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate (PubChem CID 118363982) has the molecular formula C21H20F3NO3S3 and a molecular weight of 487.59 g/mol. Its IUPAC name is [1-(thiophen-2-ylmethyl)-6-[2-[3-(trifluoromethyl)phenyl]sulfanylpropylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(thiophen-2-ylmethyl)-6-[2-[3-(trifluoromethyl)phenyl]sulfanylpropylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
PubChem CID118363982
Molecular FormulaC21H20F3NO3S3
Molecular Weight487.59 g/mol
Exact Mass487.06
IUPAC Name[1-(thiophen-2-ylmethyl)-6-[2-[3-(trifluoromethyl)phenyl]sulfanylpropylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
SMILESCC(CSC1=C(OC(=O)O)C=CCN1Cc1cccs1)Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F3NO3S3/c1-14(31-16-6-2-5-15(11-16)21(22,23)24)13-30-19-18(28-20(26)27)8-3-9-25(19)12-17-7-4-10-29-17/h2-8,10-11,14H,9,12-13H2,1H3,(H,26,27)
InChIKeyBRNOKIVSOJHUKI-UHFFFAOYSA-N
XLogP6.92
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.59
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(thiophen-2-ylmethyl)-6-[2-[3-(trifluoromethyl)phenyl]sulfanylpropylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
The IUPAC name of [1-(thiophen-2-ylmethyl)-6-[2-[3-(trifluoromethyl)phenyl]sulfanylpropylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate (CID 118363982) is [1-(thiophen-2-ylmethyl)-6-[2-[3-(trifluoromethyl)phenyl]sulfanylpropylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate.
What is the SMILES notation for [1-(thiophen-2-ylmethyl)-6-[2-[3-(trifluoromethyl)phenyl]sulfanylpropylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
The canonical SMILES for [1-(thiophen-2-ylmethyl)-6-[2-[3-(trifluoromethyl)phenyl]sulfanylpropylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate is CC(CSC1=C(OC(=O)O)C=CCN1Cc1cccs1)Sc1cccc(C(F)(F)F)c1.
What is the InChIKey of [1-(thiophen-2-ylmethyl)-6-[2-[3-(trifluoromethyl)phenyl]sulfanylpropylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
The InChIKey is BRNOKIVSOJHUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO3S3/c1-14(31-16-6-2-5-15(11-16)21(22,23)24)13-30-19-18(28-20(26)27)8-3-9-25(19)12-17-7-4-10-29-17/h2-8,10-11,14H,9,12-13H2,1H3,(H,26,27).
What are the key properties of [1-(thiophen-2-ylmethyl)-6-[2-[3-(trifluoromethyl)phenyl]sulfanylpropylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
[1-(thiophen-2-ylmethyl)-6-[2-[3-(trifluoromethyl)phenyl]sulfanylpropylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate has a molecular weight of 487.59 g/mol, XLogP of 6.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(thiophen-2-ylmethyl)-6-[2-[3-(trifluoromethyl)phenyl]sulfanylpropylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate is sourced from PubChem (CID 118363982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).