1-ethyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one

C15H13N3O2S — CID 135469837

IUPAC1-ethyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(O)c(/C=C2\C=Nc3ccccc32)c(=O)[nH]c1=S
InChIInChI=1S/C15H13N3O2S/c1-2-18-14(20)11(13(19)17-15(18)21)7-9-8-16-12-6-4-3-5-10(9)12/h3-8,20H,2H2,1H3,(H,17,19,21)/b9-7+
InChIKeyJXLYVMNWVFWSDB-VQHVLOKHSA-N
MW299.36 g/mol
LogP2.89
Rot. Bonds2

About 1-ethyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one

1-ethyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 135469837) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 1-ethyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-ethyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID135469837
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name1-ethyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(O)c(/C=C2\C=Nc3ccccc32)c(=O)[nH]c1=S
InChIInChI=1S/C15H13N3O2S/c1-2-18-14(20)11(13(19)17-15(18)21)7-9-8-16-12-6-4-3-5-10(9)12/h3-8,20H,2H2,1H3,(H,17,19,21)/b9-7+
InChIKeyJXLYVMNWVFWSDB-VQHVLOKHSA-N
XLogP2.89
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.89
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-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-ethyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one (CID 135469837) is 1-ethyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-ethyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-ethyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one is CCn1c(O)c(/C=C2\C=Nc3ccccc32)c(=O)[nH]c1=S.
What is the InChIKey of 1-ethyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is JXLYVMNWVFWSDB-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-2-18-14(20)11(13(19)17-15(18)21)7-9-8-16-12-6-4-3-5-10(9)12/h3-8,20H,2H2,1H3,(H,17,19,21)/b9-7+.
What are the key properties of 1-ethyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one?
1-ethyl-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 299.36 g/mol, XLogP of 2.89, 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-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135469837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).