2-amino-6-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanyl-4-thiophen-3-ylpyridine-3,5-dicarbonitrile

C20H11F3N4OS2 — CID 46839104

IUPAC2-amino-6-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanyl-4-thiophen-3-ylpyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCC(=O)c2ccc(C(F)(F)F)cc2)c(C#N)c1-c1ccsc1
InChIInChI=1S/C20H11F3N4OS2/c21-20(22,23)13-3-1-11(2-4-13)16(28)10-30-19-15(8-25)17(12-5-6-29-9-12)14(7-24)18(26)27-19/h1-6,9H,10H2,(H2,26,27)
InChIKeyYXBJKHIRVZKATP-UHFFFAOYSA-N
MW444.46 g/mol
LogP5.13
Rot. Bonds5

About 2-amino-6-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanyl-4-thiophen-3-ylpyridine-3,5-dicarbonitrile

2-amino-6-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanyl-4-thiophen-3-ylpyridine-3,5-dicarbonitrile (PubChem CID 46839104) has the molecular formula C20H11F3N4OS2 and a molecular weight of 444.46 g/mol. Its IUPAC name is 2-amino-6-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanyl-4-thiophen-3-ylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanyl-4-thiophen-3-ylpyridine-3,5-dicarbonitrile
PubChem CID46839104
Molecular FormulaC20H11F3N4OS2
Molecular Weight444.46 g/mol
Exact Mass444.03
IUPAC Name2-amino-6-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanyl-4-thiophen-3-ylpyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCC(=O)c2ccc(C(F)(F)F)cc2)c(C#N)c1-c1ccsc1
InChIInChI=1S/C20H11F3N4OS2/c21-20(22,23)13-3-1-11(2-4-13)16(28)10-30-19-15(8-25)17(12-5-6-29-9-12)14(7-24)18(26)27-19/h1-6,9H,10H2,(H2,26,27)
InChIKeyYXBJKHIRVZKATP-UHFFFAOYSA-N
XLogP5.13
TPSA103.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.46
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanyl-4-thiophen-3-ylpyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanyl-4-thiophen-3-ylpyridine-3,5-dicarbonitrile (CID 46839104) is 2-amino-6-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanyl-4-thiophen-3-ylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanyl-4-thiophen-3-ylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanyl-4-thiophen-3-ylpyridine-3,5-dicarbonitrile is N#Cc1c(N)nc(SCC(=O)c2ccc(C(F)(F)F)cc2)c(C#N)c1-c1ccsc1.
What is the InChIKey of 2-amino-6-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanyl-4-thiophen-3-ylpyridine-3,5-dicarbonitrile?
The InChIKey is YXBJKHIRVZKATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F3N4OS2/c21-20(22,23)13-3-1-11(2-4-13)16(28)10-30-19-15(8-25)17(12-5-6-29-9-12)14(7-24)18(26)27-19/h1-6,9H,10H2,(H2,26,27).
What are the key properties of 2-amino-6-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanyl-4-thiophen-3-ylpyridine-3,5-dicarbonitrile?
2-amino-6-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanyl-4-thiophen-3-ylpyridine-3,5-dicarbonitrile has a molecular weight of 444.46 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanyl-4-thiophen-3-ylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 46839104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).