[6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate

C20H18F3NO3S2 — CID 67134261

IUPAC[6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate
SMILESO=C(O)OC1=C(SCCC(F)(F)c2ccc(F)cc2)N(Cc2cccs2)CC=C1
InChIInChI=1S/C20H18F3NO3S2/c21-15-7-5-14(6-8-15)20(22,23)9-12-29-18-17(27-19(25)26)4-1-10-24(18)13-16-3-2-11-28-16/h1-8,11H,9-10,12-13H2,(H,25,26)
InChIKeyIXTTUIMMLTUVPE-UHFFFAOYSA-N
MW441.50 g/mol
LogP6.04
Rot. Bonds8

About [6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate

[6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate (PubChem CID 67134261) has the molecular formula C20H18F3NO3S2 and a molecular weight of 441.50 g/mol. Its IUPAC name is [6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate
PubChem CID67134261
Molecular FormulaC20H18F3NO3S2
Molecular Weight441.50 g/mol
Exact Mass441.07
IUPAC Name[6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate
SMILESO=C(O)OC1=C(SCCC(F)(F)c2ccc(F)cc2)N(Cc2cccs2)CC=C1
InChIInChI=1S/C20H18F3NO3S2/c21-15-7-5-14(6-8-15)20(22,23)9-12-29-18-17(27-19(25)26)4-1-10-24(18)13-16-3-2-11-28-16/h1-8,11H,9-10,12-13H2,(H,25,26)
InChIKeyIXTTUIMMLTUVPE-UHFFFAOYSA-N
XLogP6.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.50
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate?
The IUPAC name of [6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate (CID 67134261) is [6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate.
What is the SMILES notation for [6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate?
The canonical SMILES for [6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate is O=C(O)OC1=C(SCCC(F)(F)c2ccc(F)cc2)N(Cc2cccs2)CC=C1.
What is the InChIKey of [6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate?
The InChIKey is IXTTUIMMLTUVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO3S2/c21-15-7-5-14(6-8-15)20(22,23)9-12-29-18-17(27-19(25)26)4-1-10-24(18)13-16-3-2-11-28-16/h1-8,11H,9-10,12-13H2,(H,25,26).
What are the key properties of [6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate?
[6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate has a molecular weight of 441.50 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate is sourced from PubChem (CID 67134261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).