5-hydroxy-2-[[(methyl-methylidene-oxo-λ6-sulfanyl)-[[4-(4-morpholin-4-ylphenyl)phenyl]methyl]amino]methyl]pyran-4-one

C25H28N2O5S — CID 123344296

IUPAC5-hydroxy-2-[[(methyl-methylidene-oxo-λ6-sulfanyl)-[[4-(4-morpholin-4-ylphenyl)phenyl]methyl]amino]methyl]pyran-4-one
SMILESC=S(C)(=O)N(Cc1ccc(-c2ccc(N3CCOCC3)cc2)cc1)Cc1cc(=O)c(O)co1
InChIInChI=1S/C25H28N2O5S/c1-33(2,30)27(17-23-15-24(28)25(29)18-32-23)16-19-3-5-20(6-4-19)21-7-9-22(10-8-21)26-11-13-31-14-12-26/h3-10,15,18,29H,1,11-14,16-17H2,2H3
InChIKeyAAVMSASTVLLCHY-UHFFFAOYSA-N
MW468.58 g/mol
LogP3.11
Rot. Bonds7

About 5-hydroxy-2-[[(methyl-methylidene-oxo-λ6-sulfanyl)-[[4-(4-morpholin-4-ylphenyl)phenyl]methyl]amino]methyl]pyran-4-one

5-hydroxy-2-[[(methyl-methylidene-oxo-λ6-sulfanyl)-[[4-(4-morpholin-4-ylphenyl)phenyl]methyl]amino]methyl]pyran-4-one (PubChem CID 123344296) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is 5-hydroxy-2-[[(methyl-methylidene-oxo-λ6-sulfanyl)-[[4-(4-morpholin-4-ylphenyl)phenyl]methyl]amino]methyl]pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[[(methyl-methylidene-oxo-λ6-sulfanyl)-[[4-(4-morpholin-4-ylphenyl)phenyl]methyl]amino]methyl]pyran-4-one
PubChem CID123344296
Molecular FormulaC25H28N2O5S
Molecular Weight468.58 g/mol
Exact Mass468.17
IUPAC Name5-hydroxy-2-[[(methyl-methylidene-oxo-λ6-sulfanyl)-[[4-(4-morpholin-4-ylphenyl)phenyl]methyl]amino]methyl]pyran-4-one
SMILESC=S(C)(=O)N(Cc1ccc(-c2ccc(N3CCOCC3)cc2)cc1)Cc1cc(=O)c(O)co1
InChIInChI=1S/C25H28N2O5S/c1-33(2,30)27(17-23-15-24(28)25(29)18-32-23)16-19-3-5-20(6-4-19)21-7-9-22(10-8-21)26-11-13-31-14-12-26/h3-10,15,18,29H,1,11-14,16-17H2,2H3
InChIKeyAAVMSASTVLLCHY-UHFFFAOYSA-N
XLogP3.11
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', '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
5-Hydroxy-2-(1-hydroxyethyl)-1-[3-(4-morpholin-4-ylphenyl)phenyl]pyridin-4-one
CID 69932205
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
N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-N-[[4-(4-morpholin-4-ylphenyl)phenyl]methyl]methanesulfonamide
CID 126726228
3-Hydroxy-2-[[4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]anilino]methyl]pyran-4-one
CID 129142188
3-Hydroxy-2-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]anilino]methyl]pyran-4-one
CID 129142532
3-hydroxy-2-[[N-(2-hydroxyethyl)-4-phenylanilino]methyl]pyran-4-one
CID 135376243
N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-N-[2-[4-(4-isocyanophenyl)phenyl]ethyl]methanesulfonamide
CID 140779212
N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-N-[[4-(4-isocyanophenyl)phenyl]methyl]methanesulfonamide
CID 140779216
4-[4-[[3-hydroxy-6-[[(methyl-methylidene-oxo-lambda6-sulfanyl)amino]methyl]-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide
CID 157157653
(E)-1-hydroxy-4-[4-(4-morpholin-4-ylphenyl)phenyl]but-3-en-2-one;hydrochloride
CID 161366943

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[[(methyl-methylidene-oxo-λ6-sulfanyl)-[[4-(4-morpholin-4-ylphenyl)phenyl]methyl]amino]methyl]pyran-4-one?
The IUPAC name of 5-hydroxy-2-[[(methyl-methylidene-oxo-λ6-sulfanyl)-[[4-(4-morpholin-4-ylphenyl)phenyl]methyl]amino]methyl]pyran-4-one (CID 123344296) is 5-hydroxy-2-[[(methyl-methylidene-oxo-λ6-sulfanyl)-[[4-(4-morpholin-4-ylphenyl)phenyl]methyl]amino]methyl]pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-[[(methyl-methylidene-oxo-λ6-sulfanyl)-[[4-(4-morpholin-4-ylphenyl)phenyl]methyl]amino]methyl]pyran-4-one?
The canonical SMILES for 5-hydroxy-2-[[(methyl-methylidene-oxo-λ6-sulfanyl)-[[4-(4-morpholin-4-ylphenyl)phenyl]methyl]amino]methyl]pyran-4-one is C=S(C)(=O)N(Cc1ccc(-c2ccc(N3CCOCC3)cc2)cc1)Cc1cc(=O)c(O)co1.
What is the InChIKey of 5-hydroxy-2-[[(methyl-methylidene-oxo-λ6-sulfanyl)-[[4-(4-morpholin-4-ylphenyl)phenyl]methyl]amino]methyl]pyran-4-one?
The InChIKey is AAVMSASTVLLCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5S/c1-33(2,30)27(17-23-15-24(28)25(29)18-32-23)16-19-3-5-20(6-4-19)21-7-9-22(10-8-21)26-11-13-31-14-12-26/h3-10,15,18,29H,1,11-14,16-17H2,2H3.
What are the key properties of 5-hydroxy-2-[[(methyl-methylidene-oxo-λ6-sulfanyl)-[[4-(4-morpholin-4-ylphenyl)phenyl]methyl]amino]methyl]pyran-4-one?
5-hydroxy-2-[[(methyl-methylidene-oxo-λ6-sulfanyl)-[[4-(4-morpholin-4-ylphenyl)phenyl]methyl]amino]methyl]pyran-4-one has a molecular weight of 468.58 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[[(methyl-methylidene-oxo-λ6-sulfanyl)-[[4-(4-morpholin-4-ylphenyl)phenyl]methyl]amino]methyl]pyran-4-one is sourced from PubChem (CID 123344296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).