2-(5-amino-4-cyano-3-methylsulfanylpyrazol-1-yl)-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile

C14H9N7OS2 — CID 155812541

IUPAC2-(5-amino-4-cyano-3-methylsulfanylpyrazol-1-yl)-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
SMILESCSc1nn(-c2nc(-c3cccs3)c(C#N)c(=O)[nH]2)c(N)c1C#N
InChIInChI=1S/C14H9N7OS2/c1-23-13-8(6-16)11(17)21(20-13)14-18-10(9-3-2-4-24-9)7(5-15)12(22)19-14/h2-4H,17H2,1H3,(H,18,19,22)
InChIKeyLMSHCXCWMLIDNY-UHFFFAOYSA-N
MW355.41 g/mol
LogP1.73
Rot. Bonds3

About 2-(5-amino-4-cyano-3-methylsulfanylpyrazol-1-yl)-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile

2-(5-amino-4-cyano-3-methylsulfanylpyrazol-1-yl)-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile (PubChem CID 155812541) has the molecular formula C14H9N7OS2 and a molecular weight of 355.41 g/mol. Its IUPAC name is 2-(5-amino-4-cyano-3-methylsulfanylpyrazol-1-yl)-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(5-amino-4-cyano-3-methylsulfanylpyrazol-1-yl)-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
PubChem CID155812541
Molecular FormulaC14H9N7OS2
Molecular Weight355.41 g/mol
Exact Mass355.03
IUPAC Name2-(5-amino-4-cyano-3-methylsulfanylpyrazol-1-yl)-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
SMILESCSc1nn(-c2nc(-c3cccs3)c(C#N)c(=O)[nH]2)c(N)c1C#N
InChIInChI=1S/C14H9N7OS2/c1-23-13-8(6-16)11(17)21(20-13)14-18-10(9-3-2-4-24-9)7(5-15)12(22)19-14/h2-4H,17H2,1H3,(H,18,19,22)
InChIKeyLMSHCXCWMLIDNY-UHFFFAOYSA-N
XLogP1.73
TPSA137.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-4-cyano-3-methylsulfanylpyrazol-1-yl)-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(5-amino-4-cyano-3-methylsulfanylpyrazol-1-yl)-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile (CID 155812541) is 2-(5-amino-4-cyano-3-methylsulfanylpyrazol-1-yl)-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(5-amino-4-cyano-3-methylsulfanylpyrazol-1-yl)-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(5-amino-4-cyano-3-methylsulfanylpyrazol-1-yl)-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile is CSc1nn(-c2nc(-c3cccs3)c(C#N)c(=O)[nH]2)c(N)c1C#N.
What is the InChIKey of 2-(5-amino-4-cyano-3-methylsulfanylpyrazol-1-yl)-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
The InChIKey is LMSHCXCWMLIDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N7OS2/c1-23-13-8(6-16)11(17)21(20-13)14-18-10(9-3-2-4-24-9)7(5-15)12(22)19-14/h2-4H,17H2,1H3,(H,18,19,22).
What are the key properties of 2-(5-amino-4-cyano-3-methylsulfanylpyrazol-1-yl)-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
2-(5-amino-4-cyano-3-methylsulfanylpyrazol-1-yl)-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile has a molecular weight of 355.41 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-4-cyano-3-methylsulfanylpyrazol-1-yl)-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 155812541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).