3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one

C22H19NO5S — CID 126729630

IUPAC3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one
SMILESCS(=O)(=O)Cc1cc(=O)c(O)c(CNc2ccc(C#Cc3ccccc3)cc2)o1
InChIInChI=1S/C22H19NO5S/c1-29(26,27)15-19-13-20(24)22(25)21(28-19)14-23-18-11-9-17(10-12-18)8-7-16-5-3-2-4-6-16/h2-6,9-13,23,25H,14-15H2,1H3
InChIKeyBDXZVKADHJRDMW-UHFFFAOYSA-N
MW409.46 g/mol
LogP2.90
Rot. Bonds5

About 3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one

3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one (PubChem CID 126729630) has the molecular formula C22H19NO5S and a molecular weight of 409.46 g/mol. Its IUPAC name is 3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one
PubChem CID126729630
Molecular FormulaC22H19NO5S
Molecular Weight409.46 g/mol
Exact Mass409.10
IUPAC Name3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one
SMILESCS(=O)(=O)Cc1cc(=O)c(O)c(CNc2ccc(C#Cc3ccccc3)cc2)o1
InChIInChI=1S/C22H19NO5S/c1-29(26,27)15-19-13-20(24)22(25)21(28-19)14-23-18-11-9-17(10-12-18)8-7-16-5-3-2-4-6-16/h2-6,9-13,23,25H,14-15H2,1H3
InChIKeyBDXZVKADHJRDMW-UHFFFAOYSA-N
XLogP2.90
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide
CID 118146960
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
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-(methylsulfonylmethyl)-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one (CID 126729630) is 3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one is CS(=O)(=O)Cc1cc(=O)c(O)c(CNc2ccc(C#Cc3ccccc3)cc2)o1.
What is the InChIKey of 3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one?
The InChIKey is BDXZVKADHJRDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5S/c1-29(26,27)15-19-13-20(24)22(25)21(28-19)14-23-18-11-9-17(10-12-18)8-7-16-5-3-2-4-6-16/h2-6,9-13,23,25H,14-15H2,1H3.
What are the key properties of 3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one?
3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one has a molecular weight of 409.46 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one is sourced from PubChem (CID 126729630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).