[1-benzyl-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate

C22H22FNO3S — CID 67133752

IUPAC[1-benzyl-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
SMILESO=C(O)OC1=C(SCCCc2ccc(F)cc2)N(Cc2ccccc2)CC=C1
InChIInChI=1S/C22H22FNO3S/c23-19-12-10-17(11-13-19)8-5-15-28-21-20(27-22(25)26)9-4-14-24(21)16-18-6-2-1-3-7-18/h1-4,6-7,9-13H,5,8,14-16H2,(H,25,26)
InChIKeyAHEGZKBODANPID-UHFFFAOYSA-N
MW399.49 g/mol
LogP5.43
Rot. Bonds8

About [1-benzyl-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate

[1-benzyl-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate (PubChem CID 67133752) has the molecular formula C22H22FNO3S and a molecular weight of 399.49 g/mol. Its IUPAC name is [1-benzyl-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-benzyl-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
PubChem CID67133752
Molecular FormulaC22H22FNO3S
Molecular Weight399.49 g/mol
Exact Mass399.13
IUPAC Name[1-benzyl-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
SMILESO=C(O)OC1=C(SCCCc2ccc(F)cc2)N(Cc2ccccc2)CC=C1
InChIInChI=1S/C22H22FNO3S/c23-19-12-10-17(11-13-19)8-5-15-28-21-20(27-22(25)26)9-4-14-24(21)16-18-6-2-1-3-7-18/h1-4,6-7,9-13H,5,8,14-16H2,(H,25,26)
InChIKeyAHEGZKBODANPID-UHFFFAOYSA-N
XLogP5.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-benzyl-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
The IUPAC name of [1-benzyl-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate (CID 67133752) is [1-benzyl-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate.
What is the SMILES notation for [1-benzyl-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
The canonical SMILES for [1-benzyl-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate is O=C(O)OC1=C(SCCCc2ccc(F)cc2)N(Cc2ccccc2)CC=C1.
What is the InChIKey of [1-benzyl-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
The InChIKey is AHEGZKBODANPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO3S/c23-19-12-10-17(11-13-19)8-5-15-28-21-20(27-22(25)26)9-4-14-24(21)16-18-6-2-1-3-7-18/h1-4,6-7,9-13H,5,8,14-16H2,(H,25,26).
What are the key properties of [1-benzyl-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
[1-benzyl-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate has a molecular weight of 399.49 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate is sourced from PubChem (CID 67133752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).