2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

C16H11F3N4OS2 — CID 24649710

IUPAC2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCc1noc(CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)n1
InChIInChI=1S/C16H11F3N4OS2/c1-2-13-22-14(24-23-13)8-26-15-9(7-20)10(16(17,18)19)6-11(21-15)12-4-3-5-25-12/h3-6H,2,8H2,1H3
InChIKeyFRHJHFZJOXFHPW-UHFFFAOYSA-N
MW396.42 g/mol
LogP4.94
Rot. Bonds5

About 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 24649710) has the molecular formula C16H11F3N4OS2 and a molecular weight of 396.42 g/mol. Its IUPAC name is 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID24649710
Molecular FormulaC16H11F3N4OS2
Molecular Weight396.42 g/mol
Exact Mass396.03
IUPAC Name2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCc1noc(CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)n1
InChIInChI=1S/C16H11F3N4OS2/c1-2-13-22-14(24-23-13)8-26-15-9(7-20)10(16(17,18)19)6-11(21-15)12-4-3-5-25-12/h3-6H,2,8H2,1H3
InChIKeyFRHJHFZJOXFHPW-UHFFFAOYSA-N
XLogP4.94
TPSA75.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 24649710) is 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is CCc1noc(CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)n1.
What is the InChIKey of 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is FRHJHFZJOXFHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4OS2/c1-2-13-22-14(24-23-13)8-26-15-9(7-20)10(16(17,18)19)6-11(21-15)12-4-3-5-25-12/h3-6H,2,8H2,1H3.
What are the key properties of 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 396.42 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 24649710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).