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

C22H22F3NO3S2 — CID 67134427

IUPAC[6-[3-[4-methyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate
SMILESCc1ccc(CCCSC2=C(OC(=O)O)C=CCN2Cc2cccs2)cc1C(F)(F)F
InChIInChI=1S/C22H22F3NO3S2/c1-15-8-9-16(13-18(15)22(23,24)25)5-3-12-31-20-19(29-21(27)28)7-2-10-26(20)14-17-6-4-11-30-17/h2,4,6-9,11,13H,3,5,10,12,14H2,1H3,(H,27,28)
InChIKeyGFBUROBXHDQHQV-UHFFFAOYSA-N
MW469.55 g/mol
LogP6.68
Rot. Bonds8

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

[6-[3-[4-methyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate (PubChem CID 67134427) has the molecular formula C22H22F3NO3S2 and a molecular weight of 469.55 g/mol. Its IUPAC name is [6-[3-[4-methyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-[3-[4-methyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate
PubChem CID67134427
Molecular FormulaC22H22F3NO3S2
Molecular Weight469.55 g/mol
Exact Mass469.10
IUPAC Name[6-[3-[4-methyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate
SMILESCc1ccc(CCCSC2=C(OC(=O)O)C=CCN2Cc2cccs2)cc1C(F)(F)F
InChIInChI=1S/C22H22F3NO3S2/c1-15-8-9-16(13-18(15)22(23,24)25)5-3-12-31-20-19(29-21(27)28)7-2-10-26(20)14-17-6-4-11-30-17/h2,4,6-9,11,13H,3,5,10,12,14H2,1H3,(H,27,28)
InChIKeyGFBUROBXHDQHQV-UHFFFAOYSA-N
XLogP6.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 56.68
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 [6-[3-[4-methyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate?
The IUPAC name of [6-[3-[4-methyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate (CID 67134427) is [6-[3-[4-methyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate.
What is the SMILES notation for [6-[3-[4-methyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate?
The canonical SMILES for [6-[3-[4-methyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate is Cc1ccc(CCCSC2=C(OC(=O)O)C=CCN2Cc2cccs2)cc1C(F)(F)F.
What is the InChIKey of [6-[3-[4-methyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate?
The InChIKey is GFBUROBXHDQHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO3S2/c1-15-8-9-16(13-18(15)22(23,24)25)5-3-12-31-20-19(29-21(27)28)7-2-10-26(20)14-17-6-4-11-30-17/h2,4,6-9,11,13H,3,5,10,12,14H2,1H3,(H,27,28).
What are the key properties of [6-[3-[4-methyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate?
[6-[3-[4-methyl-3-(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-[4-methyl-3-(trifluoromethyl)phenyl]propylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate is sourced from PubChem (CID 67134427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).