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

C25H27NO5S — CID 123599928

IUPAC3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-pentanoylphenyl)anilino]methyl]pyran-4-one
SMILESCCCCC(=O)c1ccc(-c2ccc(NCc3oc(CS(C)=O)cc(=O)c3O)cc2)cc1
InChIInChI=1S/C25H27NO5S/c1-3-4-5-22(27)19-8-6-17(7-9-19)18-10-12-20(13-11-18)26-15-24-25(29)23(28)14-21(31-24)16-32(2)30/h6-14,26,29H,3-5,15-16H2,1-2H3
InChIKeyJVAOOJKBPSXBBZ-UHFFFAOYSA-N
MW453.56 g/mol
LogP4.88
Rot. Bonds10

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

3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-pentanoylphenyl)anilino]methyl]pyran-4-one (PubChem CID 123599928) has the molecular formula C25H27NO5S and a molecular weight of 453.56 g/mol. Its IUPAC name is 3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-pentanoylphenyl)anilino]methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-pentanoylphenyl)anilino]methyl]pyran-4-one
PubChem CID123599928
Molecular FormulaC25H27NO5S
Molecular Weight453.56 g/mol
Exact Mass453.16
IUPAC Name3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-pentanoylphenyl)anilino]methyl]pyran-4-one
SMILESCCCCC(=O)c1ccc(-c2ccc(NCc3oc(CS(C)=O)cc(=O)c3O)cc2)cc1
InChIInChI=1S/C25H27NO5S/c1-3-4-5-22(27)19-8-6-17(7-9-19)18-10-12-20(13-11-18)26-15-24-25(29)23(28)14-21(31-24)16-32(2)30/h6-14,26,29H,3-5,15-16H2,1-2H3
InChIKeyJVAOOJKBPSXBBZ-UHFFFAOYSA-N
XLogP4.88
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-{[(4-Ethylphenyl)methyl]carbamoyl}phenyl)-5,6-dihydro-1,4-oxathiine-2-carboxamide
CID 20954918
4-[4-[(3-hydroxy-6-methylsulfonyl-4-oxopyran-2-yl)methylamino]phenyl]-N-methylbenzamide
CID 178317875
1-[4-[3-(4-Methylcyclohexyl)propylamino]phenyl]-2-methylsulfinylethanone
CID 23469312
3-Hydroxy-6-(methylsulfonylmethyl)-2-[[4-(4-morpholin-4-ylphenyl)anilino]methyl]pyran-4-one
CID 91801216
Methyl 4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzoate
CID 118146958
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
4-[4-[[6-[[Dimethyl(oxo)-lambda6-sulfanylidene]methyl]-3-hydroxy-4-sulfanylidenepyran-2-yl]methylamino]phenyl]benzamide
CID 123267870
4-[4-[[3-Hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzamide
CID 123359285
3-Hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-propanoylphenyl)anilino]methyl]pyran-4-one
CID 123475103

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-pentanoylphenyl)anilino]methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-pentanoylphenyl)anilino]methyl]pyran-4-one (CID 123599928) is 3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-pentanoylphenyl)anilino]methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-pentanoylphenyl)anilino]methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-pentanoylphenyl)anilino]methyl]pyran-4-one is CCCCC(=O)c1ccc(-c2ccc(NCc3oc(CS(C)=O)cc(=O)c3O)cc2)cc1.
What is the InChIKey of 3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-pentanoylphenyl)anilino]methyl]pyran-4-one?
The InChIKey is JVAOOJKBPSXBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5S/c1-3-4-5-22(27)19-8-6-17(7-9-19)18-10-12-20(13-11-18)26-15-24-25(29)23(28)14-21(31-24)16-32(2)30/h6-14,26,29H,3-5,15-16H2,1-2H3.
What are the key properties of 3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-pentanoylphenyl)anilino]methyl]pyran-4-one?
3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-pentanoylphenyl)anilino]methyl]pyran-4-one has a molecular weight of 453.56 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-pentanoylphenyl)anilino]methyl]pyran-4-one is sourced from PubChem (CID 123599928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).