2-phenacylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

C19H11F3N2OS2 — CID 1240389

IUPAC2-phenacylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)c1ccccc1
InChIInChI=1S/C19H11F3N2OS2/c20-19(21,22)14-9-15(17-7-4-8-26-17)24-18(13(14)10-23)27-11-16(25)12-5-2-1-3-6-12/h1-9H,11H2
InChIKeyNMOQGGFRBOLBBY-UHFFFAOYSA-N
MW404.44 g/mol
LogP5.68
Rot. Bonds5

About 2-phenacylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

2-phenacylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 1240389) has the molecular formula C19H11F3N2OS2 and a molecular weight of 404.44 g/mol. Its IUPAC name is 2-phenacylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-phenacylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID1240389
Molecular FormulaC19H11F3N2OS2
Molecular Weight404.44 g/mol
Exact Mass404.03
IUPAC Name2-phenacylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)c1ccccc1
InChIInChI=1S/C19H11F3N2OS2/c20-19(21,22)14-9-15(17-7-4-8-26-17)24-18(13(14)10-23)27-11-16(25)12-5-2-1-3-6-12/h1-9H,11H2
InChIKeyNMOQGGFRBOLBBY-UHFFFAOYSA-N
XLogP5.68
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.44
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenacylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-phenacylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 1240389) is 2-phenacylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-phenacylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-phenacylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)c1ccccc1.
What is the InChIKey of 2-phenacylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is NMOQGGFRBOLBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N2OS2/c20-19(21,22)14-9-15(17-7-4-8-26-17)24-18(13(14)10-23)27-11-16(25)12-5-2-1-3-6-12/h1-9H,11H2.
What are the key properties of 2-phenacylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-phenacylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 404.44 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenacylsulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 1240389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).