2-[[4-[2-(4-butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one

C26H25NO5S — CID 123164141

IUPAC2-[[4-[2-(4-butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one
SMILESCCCC(=O)c1ccc(C#Cc2ccc(NCc3oc(CS(C)=O)cc(=O)c3O)cc2)cc1
InChIInChI=1S/C26H25NO5S/c1-3-4-23(28)20-11-7-18(8-12-20)5-6-19-9-13-21(14-10-19)27-16-25-26(30)24(29)15-22(32-25)17-33(2)31/h7-15,27,30H,3-4,16-17H2,1-2H3
InChIKeySCRQAYLYWYAJFO-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.22
Rot. Bonds8

About 2-[[4-[2-(4-butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one

2-[[4-[2-(4-butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one (PubChem CID 123164141) has the molecular formula C26H25NO5S and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-[[4-[2-(4-butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one.

Molecular Properties

Compound Name2-[[4-[2-(4-butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one
PubChem CID123164141
Molecular FormulaC26H25NO5S
Molecular Weight463.56 g/mol
Exact Mass463.15
IUPAC Name2-[[4-[2-(4-butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one
SMILESCCCC(=O)c1ccc(C#Cc2ccc(NCc3oc(CS(C)=O)cc(=O)c3O)cc2)cc1
InChIInChI=1S/C26H25NO5S/c1-3-4-23(28)20-11-7-18(8-12-20)5-6-19-9-13-21(14-10-19)27-16-25-26(30)24(29)15-22(32-25)17-33(2)31/h7-15,27,30H,3-4,16-17H2,1-2H3
InChIKeySCRQAYLYWYAJFO-UHFFFAOYSA-N
XLogP4.22
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one?
The IUPAC name of 2-[[4-[2-(4-butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one (CID 123164141) is 2-[[4-[2-(4-butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one.
What is the SMILES notation for 2-[[4-[2-(4-butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one?
The canonical SMILES for 2-[[4-[2-(4-butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one is CCCC(=O)c1ccc(C#Cc2ccc(NCc3oc(CS(C)=O)cc(=O)c3O)cc2)cc1.
What is the InChIKey of 2-[[4-[2-(4-butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one?
The InChIKey is SCRQAYLYWYAJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO5S/c1-3-4-23(28)20-11-7-18(8-12-20)5-6-19-9-13-21(14-10-19)27-16-25-26(30)24(29)15-22(32-25)17-33(2)31/h7-15,27,30H,3-4,16-17H2,1-2H3.
What are the key properties of 2-[[4-[2-(4-butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one?
2-[[4-[2-(4-butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one has a molecular weight of 463.56 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one is sourced from PubChem (CID 123164141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).