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

C17H13F3N2OS2 — CID 2942865

IUPAC2-(2-oxocyclohexyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SC1CCCCC1=O
InChIInChI=1S/C17H13F3N2OS2/c18-17(19,20)11-8-12(14-6-3-7-24-14)22-16(10(11)9-21)25-15-5-2-1-4-13(15)23/h3,6-8,15H,1-2,4-5H2
InChIKeyCMJALZODBFVTKZ-UHFFFAOYSA-N
MW382.43 g/mol
LogP5.30
Rot. Bonds3

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

2-(2-oxocyclohexyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 2942865) has the molecular formula C17H13F3N2OS2 and a molecular weight of 382.43 g/mol. Its IUPAC name is 2-(2-oxocyclohexyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(2-oxocyclohexyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID2942865
Molecular FormulaC17H13F3N2OS2
Molecular Weight382.43 g/mol
Exact Mass382.04
IUPAC Name2-(2-oxocyclohexyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SC1CCCCC1=O
InChIInChI=1S/C17H13F3N2OS2/c18-17(19,20)11-8-12(14-6-3-7-24-14)22-16(10(11)9-21)25-15-5-2-1-4-13(15)23/h3,6-8,15H,1-2,4-5H2
InChIKeyCMJALZODBFVTKZ-UHFFFAOYSA-N
XLogP5.30
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.43
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S)-2-oxoazepan-3-yl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 30103991
2-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 15325355
2-(2-piperidin-1-ium-1-ylethylsulfanyl)-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 7484723
2-(2-aminophenyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 2726264
5-cyano-2-methyl-6-[(1S)-2-oxocyclohexyl]sulfanyl-N-phenyl-4-thiophen-2-ylpyridine-3-carboxamide
CID 2331043
2-(dimethylamino)-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 2726258
2-(propan-2-ylamino)-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 2726259
(2S)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
CID 9361501
2-[2-[(4-chlorophenyl)methylsulfanyl]ethylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 126478060
2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 1002420
ethyl (2R)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate
CID 1282692
2-[(2,4-dichlorophenyl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4196410

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxocyclohexyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-(2-oxocyclohexyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 2942865) is 2-(2-oxocyclohexyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(2-oxocyclohexyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(2-oxocyclohexyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SC1CCCCC1=O.
What is the InChIKey of 2-(2-oxocyclohexyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is CMJALZODBFVTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2OS2/c18-17(19,20)11-8-12(14-6-3-7-24-14)22-16(10(11)9-21)25-15-5-2-1-4-13(15)23/h3,6-8,15H,1-2,4-5H2.
What are the key properties of 2-(2-oxocyclohexyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-(2-oxocyclohexyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 382.43 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxocyclohexyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 2942865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).