3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-phenylbuta-1,3-diynyl)anilino]methyl]pyran-4-one

C24H19NO4S — CID 123831760

IUPAC3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-phenylbuta-1,3-diynyl)anilino]methyl]pyran-4-one
SMILESCS(=O)Cc1cc(=O)c(O)c(CNc2ccc(C#CC#Cc3ccccc3)cc2)o1
InChIInChI=1S/C24H19NO4S/c1-30(28)17-21-15-22(26)24(27)23(29-21)16-25-20-13-11-19(12-14-20)10-6-5-9-18-7-3-2-4-8-18/h2-4,7-8,11-15,25,27H,16-17H2,1H3
InChIKeyYQBVTTWCTCGQJK-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.24
Rot. Bonds5

About 3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-phenylbuta-1,3-diynyl)anilino]methyl]pyran-4-one

3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-phenylbuta-1,3-diynyl)anilino]methyl]pyran-4-one (PubChem CID 123831760) has the molecular formula C24H19NO4S and a molecular weight of 417.49 g/mol. Its IUPAC name is 3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-phenylbuta-1,3-diynyl)anilino]methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-phenylbuta-1,3-diynyl)anilino]methyl]pyran-4-one
PubChem CID123831760
Molecular FormulaC24H19NO4S
Molecular Weight417.49 g/mol
Exact Mass417.10
IUPAC Name3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-phenylbuta-1,3-diynyl)anilino]methyl]pyran-4-one
SMILESCS(=O)Cc1cc(=O)c(O)c(CNc2ccc(C#CC#Cc3ccccc3)cc2)o1
InChIInChI=1S/C24H19NO4S/c1-30(28)17-21-15-22(26)24(27)23(29-21)16-25-20-13-11-19(12-14-20)10-6-5-9-18-7-3-2-4-8-18/h2-4,7-8,11-15,25,27H,16-17H2,1H3
InChIKeyYQBVTTWCTCGQJK-UHFFFAOYSA-N
XLogP3.24
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxy-6-methylsulfonyl-2-[[4-(4-morpholin-4-ylphenyl)anilino]methyl]pyran-4-one
CID 178323079
3-Hydroxy-6-(methylsulfonylmethyl)-2-[[4-(4-morpholin-4-ylphenyl)anilino]methyl]pyran-4-one
CID 91801216
3-Hydroxy-6-(methylsulfonylmethyl)-2-[[4-[4-(2-propoxyethylamino)phenyl]anilino]methyl]pyran-4-one
CID 118146961
2-[[4-[2-(4-Butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one
CID 123164141
2-[[4-[2-(4-Butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-[[methyl(methylidene)-lambda4-sulfanyl]methyl]pyran-4-one
CID 123186220
3-Hydroxy-6-methyl-2-[(4-phenylanilino)methyl]pyran-4-one
CID 123305074
3-Hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-propanoylphenyl)anilino]methyl]pyran-4-one
CID 123475103
6-Ethyl-3-hydroxy-2-[(4-phenylanilino)methyl]pyran-4-one
CID 123529536
2-[[4-(4-Butanoylphenyl)anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one
CID 123581640
3-Hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-pentanoylphenyl)anilino]methyl]pyran-4-one
CID 123599928
2-[[4-[4-(Dimethylamino)phenyl]anilino]methyl]-6-ethyl-3-hydroxypyran-4-one
CID 123667818
3-Hydroxy-6-(methylsulfinylmethyl)-2-[[4-[4-[1-(oxepan-4-yl)ethyl]phenyl]anilino]methyl]pyran-4-one
CID 123755763

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-phenylbuta-1,3-diynyl)anilino]methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-phenylbuta-1,3-diynyl)anilino]methyl]pyran-4-one (CID 123831760) is 3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-phenylbuta-1,3-diynyl)anilino]methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-phenylbuta-1,3-diynyl)anilino]methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-phenylbuta-1,3-diynyl)anilino]methyl]pyran-4-one is CS(=O)Cc1cc(=O)c(O)c(CNc2ccc(C#CC#Cc3ccccc3)cc2)o1.
What is the InChIKey of 3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-phenylbuta-1,3-diynyl)anilino]methyl]pyran-4-one?
The InChIKey is YQBVTTWCTCGQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO4S/c1-30(28)17-21-15-22(26)24(27)23(29-21)16-25-20-13-11-19(12-14-20)10-6-5-9-18-7-3-2-4-8-18/h2-4,7-8,11-15,25,27H,16-17H2,1H3.
What are the key properties of 3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-phenylbuta-1,3-diynyl)anilino]methyl]pyran-4-one?
3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-phenylbuta-1,3-diynyl)anilino]methyl]pyran-4-one has a molecular weight of 417.49 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-phenylbuta-1,3-diynyl)anilino]methyl]pyran-4-one is sourced from PubChem (CID 123831760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).