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

C14H11N3O2S — CID 135457159

IUPAC6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCn1c(O)c(/C=C2\C=Nc3ccccc32)c(=O)[nH]c1=S
InChIInChI=1S/C14H11N3O2S/c1-17-13(19)10(12(18)16-14(17)20)6-8-7-15-11-5-3-2-4-9(8)11/h2-7,19H,1H3,(H,16,18,20)/b8-6+
InChIKeyVRVOGIRQNFEJFA-SOFGYWHQSA-N
MW285.33 g/mol
LogP2.40
Rot. Bonds1

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

6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 135457159) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one
PubChem CID135457159
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Name6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCn1c(O)c(/C=C2\C=Nc3ccccc32)c(=O)[nH]c1=S
InChIInChI=1S/C14H11N3O2S/c1-17-13(19)10(12(18)16-14(17)20)6-8-7-15-11-5-3-2-4-9(8)11/h2-7,19H,1H3,(H,16,18,20)/b8-6+
InChIKeyVRVOGIRQNFEJFA-SOFGYWHQSA-N
XLogP2.40
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.40
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-5-[(Z)-indol-3-ylidenemethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one (CID 135457159) is 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one is Cn1c(O)c(/C=C2\C=Nc3ccccc32)c(=O)[nH]c1=S.
What is the InChIKey of 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is VRVOGIRQNFEJFA-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H11N3O2S/c1-17-13(19)10(12(18)16-14(17)20)6-8-7-15-11-5-3-2-4-9(8)11/h2-7,19H,1H3,(H,16,18,20)/b8-6+.
What are the key properties of 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 285.33 g/mol, XLogP of 2.40, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135457159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).