2-ethylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile

C11H9N3OS2 — CID 137307525

IUPAC2-ethylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
SMILESCCSc1nc(-c2cccs2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C11H9N3OS2/c1-2-16-11-13-9(8-4-3-5-17-8)7(6-12)10(15)14-11/h3-5H,2H2,1H3,(H,13,14,15)
InChIKeyLPYYICJASQYSFQ-UHFFFAOYSA-N
MW263.35 g/mol
LogP2.48
Rot. Bonds3

About 2-ethylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile

2-ethylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile (PubChem CID 137307525) has the molecular formula C11H9N3OS2 and a molecular weight of 263.35 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-ethylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
PubChem CID137307525
Molecular FormulaC11H9N3OS2
Molecular Weight263.35 g/mol
Exact Mass263.02
IUPAC Name2-ethylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
SMILESCCSc1nc(-c2cccs2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C11H9N3OS2/c1-2-16-11-13-9(8-4-3-5-17-8)7(6-12)10(15)14-11/h3-5H,2H2,1H3,(H,13,14,15)
InChIKeyLPYYICJASQYSFQ-UHFFFAOYSA-N
XLogP2.48
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-ethylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile (CID 137307525) is 2-ethylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-ethylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-ethylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile is CCSc1nc(-c2cccs2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 2-ethylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
The InChIKey is LPYYICJASQYSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3OS2/c1-2-16-11-13-9(8-4-3-5-17-8)7(6-12)10(15)14-11/h3-5H,2H2,1H3,(H,13,14,15).
What are the key properties of 2-ethylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
2-ethylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile has a molecular weight of 263.35 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 137307525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).