2-sulfanylidene-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile

C12H5F3N2OS2 — CID 15893181

IUPAC2-sulfanylidene-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile
SMILESN#Cc1cc(C(=O)c2cccs2)c(C(F)(F)F)[nH]c1=S
InChIInChI=1S/C12H5F3N2OS2/c13-12(14,15)10-7(4-6(5-16)11(19)17-10)9(18)8-2-1-3-20-8/h1-4H,(H,17,19)
InChIKeyJPAYINDTRBANEO-UHFFFAOYSA-N
MW314.31 g/mol
LogP3.93
Rot. Bonds2

About 2-sulfanylidene-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile

2-sulfanylidene-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile (PubChem CID 15893181) has the molecular formula C12H5F3N2OS2 and a molecular weight of 314.31 g/mol. Its IUPAC name is 2-sulfanylidene-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-sulfanylidene-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile
PubChem CID15893181
Molecular FormulaC12H5F3N2OS2
Molecular Weight314.31 g/mol
Exact Mass313.98
IUPAC Name2-sulfanylidene-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile
SMILESN#Cc1cc(C(=O)c2cccs2)c(C(F)(F)F)[nH]c1=S
InChIInChI=1S/C12H5F3N2OS2/c13-12(14,15)10-7(4-6(5-16)11(19)17-10)9(18)8-2-1-3-20-8/h1-4H,(H,17,19)
InChIKeyJPAYINDTRBANEO-UHFFFAOYSA-N
XLogP3.93
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 ≤ 53.93
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

Pyridine-3-carbonitrile, 1,2-dihydro-5-acetyl-6-methyl-4-(2-thienyl)-2-thioxo-
CID 2746692
2-Sulfanylidene-6-(thiophen-2-yl)-5-(trifluoroacetyl)-1,2-dihydropyridine-3-carbonitrile
CID 2308473
2-oxo-5-(thiophene-2-carbonyl)-4-thiophen-2-yl-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile
CID 8005712
6-Oxo-2-[(2-oxo-2-thien-2-ylethyl)sulfanyl]-4-(trifluoromethyl)-1,6-dihydropyridine-3-carbonitrile
CID 172003266
6-ethyl-2-oxo-5-(thiophene-2-carbonyl)-1H-pyridine-3-carbonitrile
CID 15294777
6-Methyl-2-oxo-5-(thiophene-2-carbonyl)-1,2-dihydropyridine-3-carbonitrile
CID 20212815

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The IUPAC name of 2-sulfanylidene-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile (CID 15893181) is 2-sulfanylidene-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 2-sulfanylidene-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The canonical SMILES for 2-sulfanylidene-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile is N#Cc1cc(C(=O)c2cccs2)c(C(F)(F)F)[nH]c1=S.
What is the InChIKey of 2-sulfanylidene-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The InChIKey is JPAYINDTRBANEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F3N2OS2/c13-12(14,15)10-7(4-6(5-16)11(19)17-10)9(18)8-2-1-3-20-8/h1-4H,(H,17,19).
What are the key properties of 2-sulfanylidene-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
2-sulfanylidene-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile has a molecular weight of 314.31 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 15893181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).