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

C24H26FNO3S — CID 67133468

IUPAC[6-[3-(4-fluorophenyl)propylsulfanyl]-1-[2-(2-methylphenyl)ethyl]-2H-pyridin-5-yl] hydrogen carbonate
SMILESCc1ccccc1CCN1CC=CC(OC(=O)O)=C1SCCCc1ccc(F)cc1
InChIInChI=1S/C24H26FNO3S/c1-18-6-2-3-8-20(18)14-16-26-15-4-9-22(29-24(27)28)23(26)30-17-5-7-19-10-12-21(25)13-11-19/h2-4,6,8-13H,5,7,14-17H2,1H3,(H,27,28)
InChIKeyHSQNFNASMITQMN-UHFFFAOYSA-N
MW427.54 g/mol
LogP5.78
Rot. Bonds9

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

[6-[3-(4-fluorophenyl)propylsulfanyl]-1-[2-(2-methylphenyl)ethyl]-2H-pyridin-5-yl] hydrogen carbonate (PubChem CID 67133468) has the molecular formula C24H26FNO3S and a molecular weight of 427.54 g/mol. Its IUPAC name is [6-[3-(4-fluorophenyl)propylsulfanyl]-1-[2-(2-methylphenyl)ethyl]-2H-pyridin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-[3-(4-fluorophenyl)propylsulfanyl]-1-[2-(2-methylphenyl)ethyl]-2H-pyridin-5-yl] hydrogen carbonate
PubChem CID67133468
Molecular FormulaC24H26FNO3S
Molecular Weight427.54 g/mol
Exact Mass427.16
IUPAC Name[6-[3-(4-fluorophenyl)propylsulfanyl]-1-[2-(2-methylphenyl)ethyl]-2H-pyridin-5-yl] hydrogen carbonate
SMILESCc1ccccc1CCN1CC=CC(OC(=O)O)=C1SCCCc1ccc(F)cc1
InChIInChI=1S/C24H26FNO3S/c1-18-6-2-3-8-20(18)14-16-26-15-4-9-22(29-24(27)28)23(26)30-17-5-7-19-10-12-21(25)13-11-19/h2-4,6,8-13H,5,7,14-17H2,1H3,(H,27,28)
InChIKeyHSQNFNASMITQMN-UHFFFAOYSA-N
XLogP5.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 55.78
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 [6-[3-(4-fluorophenyl)propylsulfanyl]-1-[2-(2-methylphenyl)ethyl]-2H-pyridin-5-yl] hydrogen carbonate?
The IUPAC name of [6-[3-(4-fluorophenyl)propylsulfanyl]-1-[2-(2-methylphenyl)ethyl]-2H-pyridin-5-yl] hydrogen carbonate (CID 67133468) is [6-[3-(4-fluorophenyl)propylsulfanyl]-1-[2-(2-methylphenyl)ethyl]-2H-pyridin-5-yl] hydrogen carbonate.
What is the SMILES notation for [6-[3-(4-fluorophenyl)propylsulfanyl]-1-[2-(2-methylphenyl)ethyl]-2H-pyridin-5-yl] hydrogen carbonate?
The canonical SMILES for [6-[3-(4-fluorophenyl)propylsulfanyl]-1-[2-(2-methylphenyl)ethyl]-2H-pyridin-5-yl] hydrogen carbonate is Cc1ccccc1CCN1CC=CC(OC(=O)O)=C1SCCCc1ccc(F)cc1.
What is the InChIKey of [6-[3-(4-fluorophenyl)propylsulfanyl]-1-[2-(2-methylphenyl)ethyl]-2H-pyridin-5-yl] hydrogen carbonate?
The InChIKey is HSQNFNASMITQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO3S/c1-18-6-2-3-8-20(18)14-16-26-15-4-9-22(29-24(27)28)23(26)30-17-5-7-19-10-12-21(25)13-11-19/h2-4,6,8-13H,5,7,14-17H2,1H3,(H,27,28).
What are the key properties of [6-[3-(4-fluorophenyl)propylsulfanyl]-1-[2-(2-methylphenyl)ethyl]-2H-pyridin-5-yl] hydrogen carbonate?
[6-[3-(4-fluorophenyl)propylsulfanyl]-1-[2-(2-methylphenyl)ethyl]-2H-pyridin-5-yl] hydrogen carbonate has a molecular weight of 427.54 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(4-fluorophenyl)propylsulfanyl]-1-[2-(2-methylphenyl)ethyl]-2H-pyridin-5-yl] hydrogen carbonate is sourced from PubChem (CID 67133468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).