5-acetyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carbonitrile

C13H10N2OS2 — CID 2746692

IUPAC5-acetyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carbonitrile
SMILESCC(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1cccs1
InChIInChI=1S/C13H10N2OS2/c1-7-11(8(2)16)12(10-4-3-5-18-10)9(6-14)13(17)15-7/h3-5H,1-2H3,(H,15,17)
InChIKeyIOVNUCBOCOSPGO-UHFFFAOYSA-N
MW274.37 g/mol
LogP3.86
Rot. Bonds2

About 5-acetyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carbonitrile

5-acetyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carbonitrile (PubChem CID 2746692) has the molecular formula C13H10N2OS2 and a molecular weight of 274.37 g/mol. Its IUPAC name is 5-acetyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carbonitrile
PubChem CID2746692
Molecular FormulaC13H10N2OS2
Molecular Weight274.37 g/mol
Exact Mass274.02
IUPAC Name5-acetyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carbonitrile
SMILESCC(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1cccs1
InChIInChI=1S/C13H10N2OS2/c1-7-11(8(2)16)12(10-4-3-5-18-10)9(6-14)13(17)15-7/h3-5H,1-2H3,(H,15,17)
InChIKeyIOVNUCBOCOSPGO-UHFFFAOYSA-N
XLogP3.86
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 53.86
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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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carbonitrile (CID 2746692) is 5-acetyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carbonitrile is CC(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1cccs1.
What is the InChIKey of 5-acetyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carbonitrile?
The InChIKey is IOVNUCBOCOSPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2OS2/c1-7-11(8(2)16)12(10-4-3-5-18-10)9(6-14)13(17)15-7/h3-5H,1-2H3,(H,15,17).
What are the key properties of 5-acetyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carbonitrile?
5-acetyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carbonitrile has a molecular weight of 274.37 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 2746692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).