(2,3,4,5,6-pentafluorophenyl) 5-pyridin-3-ylthiophene-2-carboxylate

C16H6F5NO2S — CID 43811045

IUPAC(2,3,4,5,6-pentafluorophenyl) 5-pyridin-3-ylthiophene-2-carboxylate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(-c2cccnc2)s1
InChIInChI=1S/C16H6F5NO2S/c17-10-11(18)13(20)15(14(21)12(10)19)24-16(23)9-4-3-8(25-9)7-2-1-5-22-6-7/h1-6H
InChIKeyIDMGFJPLJHXOJV-UHFFFAOYSA-N
MW371.29 g/mol
LogP4.72
Rot. Bonds3

About (2,3,4,5,6-pentafluorophenyl) 5-pyridin-3-ylthiophene-2-carboxylate

(2,3,4,5,6-pentafluorophenyl) 5-pyridin-3-ylthiophene-2-carboxylate (PubChem CID 43811045) has the molecular formula C16H6F5NO2S and a molecular weight of 371.29 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 5-pyridin-3-ylthiophene-2-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 5-pyridin-3-ylthiophene-2-carboxylate
PubChem CID43811045
Molecular FormulaC16H6F5NO2S
Molecular Weight371.29 g/mol
Exact Mass371.00
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 5-pyridin-3-ylthiophene-2-carboxylate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(-c2cccnc2)s1
InChIInChI=1S/C16H6F5NO2S/c17-10-11(18)13(20)15(14(21)12(10)19)24-16(23)9-4-3-8(25-9)7-2-1-5-22-6-7/h1-6H
InChIKeyIDMGFJPLJHXOJV-UHFFFAOYSA-N
XLogP4.72
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.29
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-pyridin-3-ylthiophene-2-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-pyridin-3-ylthiophene-2-carboxylate (CID 43811045) is (2,3,4,5,6-pentafluorophenyl) 5-pyridin-3-ylthiophene-2-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 5-pyridin-3-ylthiophene-2-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 5-pyridin-3-ylthiophene-2-carboxylate is O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(-c2cccnc2)s1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 5-pyridin-3-ylthiophene-2-carboxylate?
The InChIKey is IDMGFJPLJHXOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6F5NO2S/c17-10-11(18)13(20)15(14(21)12(10)19)24-16(23)9-4-3-8(25-9)7-2-1-5-22-6-7/h1-6H.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 5-pyridin-3-ylthiophene-2-carboxylate?
(2,3,4,5,6-pentafluorophenyl) 5-pyridin-3-ylthiophene-2-carboxylate has a molecular weight of 371.29 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 5-pyridin-3-ylthiophene-2-carboxylate is sourced from PubChem (CID 43811045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).