2-sulfanylidene-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1H-pyridine-3-carbonitrile

C12H5F3N2OS2 — CID 2308473

IUPAC2-sulfanylidene-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1H-pyridine-3-carbonitrile
SMILESN#Cc1cc(C(=O)C(F)(F)F)c(-c2cccs2)[nH]c1=S
InChIInChI=1S/C12H5F3N2OS2/c13-12(14,15)10(18)7-4-6(5-16)11(19)17-9(7)8-2-1-3-20-8/h1-4H,(H,17,19)
InChIKeyJYFJDJFXTNPIOQ-UHFFFAOYSA-N
MW314.31 g/mol
LogP4.09
Rot. Bonds2

About 2-sulfanylidene-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1H-pyridine-3-carbonitrile

2-sulfanylidene-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1H-pyridine-3-carbonitrile (PubChem CID 2308473) has the molecular formula C12H5F3N2OS2 and a molecular weight of 314.31 g/mol. Its IUPAC name is 2-sulfanylidene-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-sulfanylidene-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1H-pyridine-3-carbonitrile
PubChem CID2308473
Molecular FormulaC12H5F3N2OS2
Molecular Weight314.31 g/mol
Exact Mass313.98
IUPAC Name2-sulfanylidene-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1H-pyridine-3-carbonitrile
SMILESN#Cc1cc(C(=O)C(F)(F)F)c(-c2cccs2)[nH]c1=S
InChIInChI=1S/C12H5F3N2OS2/c13-12(14,15)10(18)7-4-6(5-16)11(19)17-9(7)8-2-1-3-20-8/h1-4H,(H,17,19)
InChIKeyJYFJDJFXTNPIOQ-UHFFFAOYSA-N
XLogP4.09
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-Oxo-6-(thiophen-2-yl)-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile
CID 698147
2-Sulfanylidene-6-(thiophen-2-yl)-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile
CID 683197
3-Cyano-2-hydroxy-6-(2-thienyl)-pyridine
CID 825326
4-methylsulfanyl-2-oxo-6-(2-thienyl)-1H-pyridine-3-carbonitrile
CID 2743463
1-Amino-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 2728505
Sbb041877
CID 786829
2-sulfanylidene-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile
CID 15893181
4-(difluoromethyl)-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-3-carbonitrile
CID 43831055
5-[6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]thiophene-2-carbonitrile
CID 106516099
5-methyl-2-oxo-6-thiophen-2-yl-1H-pyridine-3-carbonitrile
CID 55207721
4,5-dimethyl-2-oxo-6-thiophen-2-yl-1H-pyridine-3-carbonitrile
CID 82115662
5-acetyl-2-oxo-6-thiophen-2-yl-1H-pyridine-3-carbonitrile
CID 82118027

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1H-pyridine-3-carbonitrile?
The IUPAC name of 2-sulfanylidene-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1H-pyridine-3-carbonitrile (CID 2308473) is 2-sulfanylidene-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 2-sulfanylidene-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1H-pyridine-3-carbonitrile?
The canonical SMILES for 2-sulfanylidene-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1H-pyridine-3-carbonitrile is N#Cc1cc(C(=O)C(F)(F)F)c(-c2cccs2)[nH]c1=S.
What is the InChIKey of 2-sulfanylidene-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1H-pyridine-3-carbonitrile?
The InChIKey is JYFJDJFXTNPIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F3N2OS2/c13-12(14,15)10(18)7-4-6(5-16)11(19)17-9(7)8-2-1-3-20-8/h1-4H,(H,17,19).
What are the key properties of 2-sulfanylidene-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1H-pyridine-3-carbonitrile?
2-sulfanylidene-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1H-pyridine-3-carbonitrile has a molecular weight of 314.31 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 2308473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).