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

C20H20FNO3S3 — CID 118363962

IUPAC[6-[2-(4-fluorophenyl)sulfanylpropylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate
SMILESCC(CSC1=C(OC(=O)O)C=CCN1Cc1cccs1)Sc1ccc(F)cc1
InChIInChI=1S/C20H20FNO3S3/c1-14(28-16-8-6-15(21)7-9-16)13-27-19-18(25-20(23)24)5-2-10-22(19)12-17-4-3-11-26-17/h2-9,11,14H,10,12-13H2,1H3,(H,23,24)
InChIKeyXSBCTLOBKOVTAM-UHFFFAOYSA-N
MW437.58 g/mol
LogP6.04
Rot. Bonds8

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

[6-[2-(4-fluorophenyl)sulfanylpropylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate (PubChem CID 118363962) has the molecular formula C20H20FNO3S3 and a molecular weight of 437.58 g/mol. Its IUPAC name is [6-[2-(4-fluorophenyl)sulfanylpropylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-[2-(4-fluorophenyl)sulfanylpropylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate
PubChem CID118363962
Molecular FormulaC20H20FNO3S3
Molecular Weight437.58 g/mol
Exact Mass437.06
IUPAC Name[6-[2-(4-fluorophenyl)sulfanylpropylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate
SMILESCC(CSC1=C(OC(=O)O)C=CCN1Cc1cccs1)Sc1ccc(F)cc1
InChIInChI=1S/C20H20FNO3S3/c1-14(28-16-8-6-15(21)7-9-16)13-27-19-18(25-20(23)24)5-2-10-22(19)12-17-4-3-11-26-17/h2-9,11,14H,10,12-13H2,1H3,(H,23,24)
InChIKeyXSBCTLOBKOVTAM-UHFFFAOYSA-N
XLogP6.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-[2-(4-fluorophenyl)sulfanylpropylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate?
The IUPAC name of [6-[2-(4-fluorophenyl)sulfanylpropylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate (CID 118363962) is [6-[2-(4-fluorophenyl)sulfanylpropylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate.
What is the SMILES notation for [6-[2-(4-fluorophenyl)sulfanylpropylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate?
The canonical SMILES for [6-[2-(4-fluorophenyl)sulfanylpropylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate is CC(CSC1=C(OC(=O)O)C=CCN1Cc1cccs1)Sc1ccc(F)cc1.
What is the InChIKey of [6-[2-(4-fluorophenyl)sulfanylpropylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate?
The InChIKey is XSBCTLOBKOVTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO3S3/c1-14(28-16-8-6-15(21)7-9-16)13-27-19-18(25-20(23)24)5-2-10-22(19)12-17-4-3-11-26-17/h2-9,11,14H,10,12-13H2,1H3,(H,23,24).
What are the key properties of [6-[2-(4-fluorophenyl)sulfanylpropylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate?
[6-[2-(4-fluorophenyl)sulfanylpropylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate has a molecular weight of 437.58 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(4-fluorophenyl)sulfanylpropylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate is sourced from PubChem (CID 118363962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).