3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-[4-[1-(oxepan-4-yl)ethyl]phenyl]anilino]methyl]pyran-4-one

C28H33NO5S — CID 123755763

IUPAC3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-[4-[1-(oxepan-4-yl)ethyl]phenyl]anilino]methyl]pyran-4-one
SMILESCC(c1ccc(-c2ccc(NCc3oc(CS(C)=O)cc(=O)c3O)cc2)cc1)C1CCCOCC1
InChIInChI=1S/C28H33NO5S/c1-19(20-4-3-14-33-15-13-20)21-5-7-22(8-6-21)23-9-11-24(12-10-23)29-17-27-28(31)26(30)16-25(34-27)18-35(2)32/h5-12,16,19-20,29,31H,3-4,13-15,17-18H2,1-2H3
InChIKeyZADSALLLRDBTEI-UHFFFAOYSA-N
MW495.64 g/mol
LogP5.42
Rot. Bonds8

About 3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-[4-[1-(oxepan-4-yl)ethyl]phenyl]anilino]methyl]pyran-4-one

3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-[4-[1-(oxepan-4-yl)ethyl]phenyl]anilino]methyl]pyran-4-one (PubChem CID 123755763) has the molecular formula C28H33NO5S and a molecular weight of 495.64 g/mol. Its IUPAC name is 3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-[4-[1-(oxepan-4-yl)ethyl]phenyl]anilino]methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-[4-[1-(oxepan-4-yl)ethyl]phenyl]anilino]methyl]pyran-4-one
PubChem CID123755763
Molecular FormulaC28H33NO5S
Molecular Weight495.64 g/mol
Exact Mass495.21
IUPAC Name3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-[4-[1-(oxepan-4-yl)ethyl]phenyl]anilino]methyl]pyran-4-one
SMILESCC(c1ccc(-c2ccc(NCc3oc(CS(C)=O)cc(=O)c3O)cc2)cc1)C1CCCOCC1
InChIInChI=1S/C28H33NO5S/c1-19(20-4-3-14-33-15-13-20)21-5-7-22(8-6-21)23-9-11-24(12-10-23)29-17-27-28(31)26(30)16-25(34-27)18-35(2)32/h5-12,16,19-20,29,31H,3-4,13-15,17-18H2,1-2H3
InChIKeyZADSALLLRDBTEI-UHFFFAOYSA-N
XLogP5.42
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.64
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-[4-[1-(oxepan-4-yl)ethyl]phenyl]anilino]methyl]pyran-4-one with MolForge

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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
3-Hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-propanoylphenyl)anilino]methyl]pyran-4-one
CID 123475103
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-phenylbuta-1,3-diynyl)anilino]methyl]pyran-4-one
CID 123831760
3-Hydroxy-6-(methylsulfonylmethyl)-2-[[4-(4-phenylbuta-1,3-diynyl)anilino]methyl]pyran-4-one
CID 126726242
3-Hydroxy-6-(methylsulfonylmethyl)-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one
CID 126729630
3-Hydroxy-6-(2-methylsulfonylbutan-2-yl)-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one
CID 129115704
3-Hydroxy-2-(methylsulfonylmethyl)-6-[(4-phenylanilino)methyl]pyran-4-one
CID 129142558

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-[4-[1-(oxepan-4-yl)ethyl]phenyl]anilino]methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-[4-[1-(oxepan-4-yl)ethyl]phenyl]anilino]methyl]pyran-4-one (CID 123755763) is 3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-[4-[1-(oxepan-4-yl)ethyl]phenyl]anilino]methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-[4-[1-(oxepan-4-yl)ethyl]phenyl]anilino]methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-[4-[1-(oxepan-4-yl)ethyl]phenyl]anilino]methyl]pyran-4-one is CC(c1ccc(-c2ccc(NCc3oc(CS(C)=O)cc(=O)c3O)cc2)cc1)C1CCCOCC1.
What is the InChIKey of 3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-[4-[1-(oxepan-4-yl)ethyl]phenyl]anilino]methyl]pyran-4-one?
The InChIKey is ZADSALLLRDBTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO5S/c1-19(20-4-3-14-33-15-13-20)21-5-7-22(8-6-21)23-9-11-24(12-10-23)29-17-27-28(31)26(30)16-25(34-27)18-35(2)32/h5-12,16,19-20,29,31H,3-4,13-15,17-18H2,1-2H3.
What are the key properties of 3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-[4-[1-(oxepan-4-yl)ethyl]phenyl]anilino]methyl]pyran-4-one?
3-hydroxy-6-(methylsulfinylmethyl)-2-[[4-[4-[1-(oxepan-4-yl)ethyl]phenyl]anilino]methyl]pyran-4-one has a molecular weight of 495.64 g/mol, XLogP of 5.42, 8 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-[1-(oxepan-4-yl)ethyl]phenyl]anilino]methyl]pyran-4-one is sourced from PubChem (CID 123755763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).