[2-fluoro-6-(3-phenylpropylsulfanyl)-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate

C20H20FNO3S2 — CID 67134366

IUPAC[2-fluoro-6-(3-phenylpropylsulfanyl)-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate
SMILESO=C(O)OC1=C(SCCCc2ccccc2)N(Cc2cccs2)C(F)C=C1
InChIInChI=1S/C20H20FNO3S2/c21-18-11-10-17(25-20(23)24)19(22(18)14-16-9-5-12-26-16)27-13-4-8-15-6-2-1-3-7-15/h1-3,5-7,9-12,18H,4,8,13-14H2,(H,23,24)
InChIKeyLHLPDZUJNOQIFU-UHFFFAOYSA-N
MW405.52 g/mol
LogP5.65
Rot. Bonds8

About [2-fluoro-6-(3-phenylpropylsulfanyl)-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate

[2-fluoro-6-(3-phenylpropylsulfanyl)-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate (PubChem CID 67134366) has the molecular formula C20H20FNO3S2 and a molecular weight of 405.52 g/mol. Its IUPAC name is [2-fluoro-6-(3-phenylpropylsulfanyl)-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-fluoro-6-(3-phenylpropylsulfanyl)-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate
PubChem CID67134366
Molecular FormulaC20H20FNO3S2
Molecular Weight405.52 g/mol
Exact Mass405.09
IUPAC Name[2-fluoro-6-(3-phenylpropylsulfanyl)-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate
SMILESO=C(O)OC1=C(SCCCc2ccccc2)N(Cc2cccs2)C(F)C=C1
InChIInChI=1S/C20H20FNO3S2/c21-18-11-10-17(25-20(23)24)19(22(18)14-16-9-5-12-26-16)27-13-4-8-15-6-2-1-3-7-15/h1-3,5-7,9-12,18H,4,8,13-14H2,(H,23,24)
InChIKeyLHLPDZUJNOQIFU-UHFFFAOYSA-N
XLogP5.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-6-(3-phenylpropylsulfanyl)-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate?
The IUPAC name of [2-fluoro-6-(3-phenylpropylsulfanyl)-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate (CID 67134366) is [2-fluoro-6-(3-phenylpropylsulfanyl)-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate.
What is the SMILES notation for [2-fluoro-6-(3-phenylpropylsulfanyl)-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate?
The canonical SMILES for [2-fluoro-6-(3-phenylpropylsulfanyl)-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate is O=C(O)OC1=C(SCCCc2ccccc2)N(Cc2cccs2)C(F)C=C1.
What is the InChIKey of [2-fluoro-6-(3-phenylpropylsulfanyl)-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate?
The InChIKey is LHLPDZUJNOQIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO3S2/c21-18-11-10-17(25-20(23)24)19(22(18)14-16-9-5-12-26-16)27-13-4-8-15-6-2-1-3-7-15/h1-3,5-7,9-12,18H,4,8,13-14H2,(H,23,24).
What are the key properties of [2-fluoro-6-(3-phenylpropylsulfanyl)-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate?
[2-fluoro-6-(3-phenylpropylsulfanyl)-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate has a molecular weight of 405.52 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-6-(3-phenylpropylsulfanyl)-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate is sourced from PubChem (CID 67134366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).