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

C21H22FNO3S2 — CID 67134101

IUPAC[6-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate
SMILESCC1=CCN(Cc2cccs2)C(SCCCc2ccc(F)cc2)=C1OC(=O)O
InChIInChI=1S/C21H22FNO3S2/c1-15-10-11-23(14-18-5-3-12-27-18)20(19(15)26-21(24)25)28-13-2-4-16-6-8-17(22)9-7-16/h3,5-10,12H,2,4,11,13-14H2,1H3,(H,24,25)
InChIKeyBAWVDQIWNMVVOB-UHFFFAOYSA-N
MW419.54 g/mol
LogP5.88
Rot. Bonds8

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

[6-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate (PubChem CID 67134101) has the molecular formula C21H22FNO3S2 and a molecular weight of 419.54 g/mol. Its IUPAC name is [6-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate
PubChem CID67134101
Molecular FormulaC21H22FNO3S2
Molecular Weight419.54 g/mol
Exact Mass419.10
IUPAC Name[6-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate
SMILESCC1=CCN(Cc2cccs2)C(SCCCc2ccc(F)cc2)=C1OC(=O)O
InChIInChI=1S/C21H22FNO3S2/c1-15-10-11-23(14-18-5-3-12-27-18)20(19(15)26-21(24)25)28-13-2-4-16-6-8-17(22)9-7-16/h3,5-10,12H,2,4,11,13-14H2,1H3,(H,24,25)
InChIKeyBAWVDQIWNMVVOB-UHFFFAOYSA-N
XLogP5.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.54
LogP ≤ 55.88
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-fluorophenyl)propylsulfanyl]-4-methyl-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate?
The IUPAC name of [6-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate (CID 67134101) is [6-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate.
What is the SMILES notation for [6-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate?
The canonical SMILES for [6-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate is CC1=CCN(Cc2cccs2)C(SCCCc2ccc(F)cc2)=C1OC(=O)O.
What is the InChIKey of [6-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate?
The InChIKey is BAWVDQIWNMVVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3S2/c1-15-10-11-23(14-18-5-3-12-27-18)20(19(15)26-21(24)25)28-13-2-4-16-6-8-17(22)9-7-16/h3,5-10,12H,2,4,11,13-14H2,1H3,(H,24,25).
What are the key properties of [6-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate?
[6-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate has a molecular weight of 419.54 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate is sourced from PubChem (CID 67134101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).