6-hydroxy-1-phenyl-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one

C15H11N3O2S — CID 760742

IUPAC6-hydroxy-1-phenyl-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccccc2)c(O)c1C=C1C=CC=N1
InChIInChI=1S/C15H11N3O2S/c19-13-12(9-10-5-4-8-16-10)14(20)18(15(21)17-13)11-6-2-1-3-7-11/h1-9,20H,(H,17,19,21)
InChIKeyFYXYPVIDCHIFDO-UHFFFAOYSA-N
MW297.34 g/mol
LogP2.58
Rot. Bonds2

About 6-hydroxy-1-phenyl-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one

6-hydroxy-1-phenyl-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 760742) has the molecular formula C15H11N3O2S and a molecular weight of 297.34 g/mol. Its IUPAC name is 6-hydroxy-1-phenyl-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-1-phenyl-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID760742
Molecular FormulaC15H11N3O2S
Molecular Weight297.34 g/mol
Exact Mass297.06
IUPAC Name6-hydroxy-1-phenyl-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccccc2)c(O)c1C=C1C=CC=N1
InChIInChI=1S/C15H11N3O2S/c19-13-12(9-10-5-4-8-16-10)14(20)18(15(21)17-13)11-6-2-1-3-7-11/h1-9,20H,(H,17,19,21)
InChIKeyFYXYPVIDCHIFDO-UHFFFAOYSA-N
XLogP2.58
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.58
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 6-hydroxy-1-phenyl-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-1-phenyl-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one (CID 760742) is 6-hydroxy-1-phenyl-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-1-phenyl-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-1-phenyl-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(-c2ccccc2)c(O)c1C=C1C=CC=N1.
What is the InChIKey of 6-hydroxy-1-phenyl-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is FYXYPVIDCHIFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2S/c19-13-12(9-10-5-4-8-16-10)14(20)18(15(21)17-13)11-6-2-1-3-7-11/h1-9,20H,(H,17,19,21).
What are the key properties of 6-hydroxy-1-phenyl-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-1-phenyl-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 297.34 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-phenyl-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 760742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).