1-ethyl-6-hydroxy-5-[(E)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one

C11H11N3O2S — CID 135446797

IUPAC1-ethyl-6-hydroxy-5-[(E)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(O)c(/C=C2\C=CC=N2)c(=O)[nH]c1=S
InChIInChI=1S/C11H11N3O2S/c1-2-14-10(16)8(9(15)13-11(14)17)6-7-4-3-5-12-7/h3-6,16H,2H2,1H3,(H,13,15,17)/b7-6+
InChIKeyJKDXYQWZNNPHET-VOTSOKGWSA-N
MW249.30 g/mol
LogP1.61
Rot. Bonds2

About 1-ethyl-6-hydroxy-5-[(E)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one

1-ethyl-6-hydroxy-5-[(E)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 135446797) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 1-ethyl-6-hydroxy-5-[(E)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-ethyl-6-hydroxy-5-[(E)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID135446797
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name1-ethyl-6-hydroxy-5-[(E)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(O)c(/C=C2\C=CC=N2)c(=O)[nH]c1=S
InChIInChI=1S/C11H11N3O2S/c1-2-14-10(16)8(9(15)13-11(14)17)6-7-4-3-5-12-7/h3-6,16H,2H2,1H3,(H,13,15,17)/b7-6+
InChIKeyJKDXYQWZNNPHET-VOTSOKGWSA-N
XLogP1.61
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-hydroxy-5-[(E)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-ethyl-6-hydroxy-5-[(E)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one (CID 135446797) is 1-ethyl-6-hydroxy-5-[(E)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-ethyl-6-hydroxy-5-[(E)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-ethyl-6-hydroxy-5-[(E)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one is CCn1c(O)c(/C=C2\C=CC=N2)c(=O)[nH]c1=S.
What is the InChIKey of 1-ethyl-6-hydroxy-5-[(E)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is JKDXYQWZNNPHET-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-2-14-10(16)8(9(15)13-11(14)17)6-7-4-3-5-12-7/h3-6,16H,2H2,1H3,(H,13,15,17)/b7-6+.
What are the key properties of 1-ethyl-6-hydroxy-5-[(E)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one?
1-ethyl-6-hydroxy-5-[(E)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 249.30 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-hydroxy-5-[(E)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135446797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).