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

C21H22FNO3S — CID 118363995

IUPAC[6-[4-(4-fluorophenyl)butyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate
SMILESO=C(O)OC1=C(CCCCc2ccc(F)cc2)N(Cc2cccs2)CC=C1
InChIInChI=1S/C21H22FNO3S/c22-17-11-9-16(10-12-17)5-1-2-7-19-20(26-21(24)25)8-3-13-23(19)15-18-6-4-14-27-18/h3-4,6,8-12,14H,1-2,5,7,13,15H2,(H,24,25)
InChIKeyJRXUOTJDNHSYRK-UHFFFAOYSA-N
MW387.48 g/mol
LogP5.58
Rot. Bonds8

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

[6-[4-(4-fluorophenyl)butyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate (PubChem CID 118363995) has the molecular formula C21H22FNO3S and a molecular weight of 387.48 g/mol. Its IUPAC name is [6-[4-(4-fluorophenyl)butyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-[4-(4-fluorophenyl)butyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate
PubChem CID118363995
Molecular FormulaC21H22FNO3S
Molecular Weight387.48 g/mol
Exact Mass387.13
IUPAC Name[6-[4-(4-fluorophenyl)butyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate
SMILESO=C(O)OC1=C(CCCCc2ccc(F)cc2)N(Cc2cccs2)CC=C1
InChIInChI=1S/C21H22FNO3S/c22-17-11-9-16(10-12-17)5-1-2-7-19-20(26-21(24)25)8-3-13-23(19)15-18-6-4-14-27-18/h3-4,6,8-12,14H,1-2,5,7,13,15H2,(H,24,25)
InChIKeyJRXUOTJDNHSYRK-UHFFFAOYSA-N
XLogP5.58
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.58
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-[4-(4-fluorophenyl)butyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate?
The IUPAC name of [6-[4-(4-fluorophenyl)butyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate (CID 118363995) is [6-[4-(4-fluorophenyl)butyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate.
What is the SMILES notation for [6-[4-(4-fluorophenyl)butyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate?
The canonical SMILES for [6-[4-(4-fluorophenyl)butyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate is O=C(O)OC1=C(CCCCc2ccc(F)cc2)N(Cc2cccs2)CC=C1.
What is the InChIKey of [6-[4-(4-fluorophenyl)butyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate?
The InChIKey is JRXUOTJDNHSYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3S/c22-17-11-9-16(10-12-17)5-1-2-7-19-20(26-21(24)25)8-3-13-23(19)15-18-6-4-14-27-18/h3-4,6,8-12,14H,1-2,5,7,13,15H2,(H,24,25).
What are the key properties of [6-[4-(4-fluorophenyl)butyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate?
[6-[4-(4-fluorophenyl)butyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate has a molecular weight of 387.48 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(4-fluorophenyl)butyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate is sourced from PubChem (CID 118363995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).