5-benzylsulfanyl-4-hydroxy-2-[2-(3-morpholin-4-ylphenyl)ethyl]-2-phenyl-3H-pyran-6-one

C30H31NO4S — CID 54721672

IUPAC5-benzylsulfanyl-4-hydroxy-2-[2-(3-morpholin-4-ylphenyl)ethyl]-2-phenyl-3H-pyran-6-one
SMILESO=C1OC(CCc2cccc(N3CCOCC3)c2)(c2ccccc2)CC(O)=C1SCc1ccccc1
InChIInChI=1S/C30H31NO4S/c32-27-21-30(25-11-5-2-6-12-25,35-29(33)28(27)36-22-24-8-3-1-4-9-24)15-14-23-10-7-13-26(20-23)31-16-18-34-19-17-31/h1-13,20,32H,14-19,21-22H2
InChIKeyLYQMGACPRDKUGB-UHFFFAOYSA-N
MW501.65 g/mol
LogP6.00
Rot. Bonds8

About 5-benzylsulfanyl-4-hydroxy-2-[2-(3-morpholin-4-ylphenyl)ethyl]-2-phenyl-3H-pyran-6-one

5-benzylsulfanyl-4-hydroxy-2-[2-(3-morpholin-4-ylphenyl)ethyl]-2-phenyl-3H-pyran-6-one (PubChem CID 54721672) has the molecular formula C30H31NO4S and a molecular weight of 501.65 g/mol. Its IUPAC name is 5-benzylsulfanyl-4-hydroxy-2-[2-(3-morpholin-4-ylphenyl)ethyl]-2-phenyl-3H-pyran-6-one.

Molecular Properties

Compound Name5-benzylsulfanyl-4-hydroxy-2-[2-(3-morpholin-4-ylphenyl)ethyl]-2-phenyl-3H-pyran-6-one
PubChem CID54721672
Molecular FormulaC30H31NO4S
Molecular Weight501.65 g/mol
Exact Mass501.20
IUPAC Name5-benzylsulfanyl-4-hydroxy-2-[2-(3-morpholin-4-ylphenyl)ethyl]-2-phenyl-3H-pyran-6-one
SMILESO=C1OC(CCc2cccc(N3CCOCC3)c2)(c2ccccc2)CC(O)=C1SCc1ccccc1
InChIInChI=1S/C30H31NO4S/c32-27-21-30(25-11-5-2-6-12-25,35-29(33)28(27)36-22-24-8-3-1-4-9-24)15-14-23-10-7-13-26(20-23)31-16-18-34-19-17-31/h1-13,20,32H,14-19,21-22H2
InChIKeyLYQMGACPRDKUGB-UHFFFAOYSA-N
XLogP6.00
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-benzylsulfanyl-4-hydroxy-2-[2-(3-morpholin-4-ylphenyl)ethyl]-2-phenyl-3H-pyran-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-benzylsulfanyl-4-hydroxy-2-(2-morpholin-4-ylethyl)-2-phenyl-3H-pyran-6-one
CID 54721715
4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-thiophen-2-ylsulfanyl-3H-pyran-6-one
CID 54688112
2-(3-morpholin-4-ylphenyl)ethanol
CID 11788996
4-[3-[2-(4-methylphenyl)ethyl]phenyl]morpholine
CID 59545940
2-[4-[2-(3-morpholin-4-ylphenyl)ethyl]phenyl]acetohydrazide;dihydrochloride
CID 67030157
6-[2-(3-morpholin-4-ylphenyl)ethyl]-1-benzofuran-2-carboxylic acid
CID 159769323
N-[2-(3-morpholin-4-ylanilino)-2-oxoethyl]-2-phenylacetamide
CID 87042458
2,5-dimethyl-1-[(3-morpholin-4-ylphenyl)methyl]pyrrole-3-carboxylic acid
CID 118871352
4-morpholin-4-yl-N-(2-phenylethyl)pyridine-2-carboxamide
CID 109206585
N,N-dimethylmethanamine;ethane;formaldehyde;4-(3-methylphenyl)morpholine;propylbenzene
CID 144909630
N-[(4-morpholin-4-ylphenyl)methyl]-4-phenyloxane-4-carboxamide
CID 56922873
1-(3-morpholin-4-ylphenyl)propan-2-amine
CID 117314833

Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-4-hydroxy-2-[2-(3-morpholin-4-ylphenyl)ethyl]-2-phenyl-3H-pyran-6-one?
The IUPAC name of 5-benzylsulfanyl-4-hydroxy-2-[2-(3-morpholin-4-ylphenyl)ethyl]-2-phenyl-3H-pyran-6-one (CID 54721672) is 5-benzylsulfanyl-4-hydroxy-2-[2-(3-morpholin-4-ylphenyl)ethyl]-2-phenyl-3H-pyran-6-one.
What is the SMILES notation for 5-benzylsulfanyl-4-hydroxy-2-[2-(3-morpholin-4-ylphenyl)ethyl]-2-phenyl-3H-pyran-6-one?
The canonical SMILES for 5-benzylsulfanyl-4-hydroxy-2-[2-(3-morpholin-4-ylphenyl)ethyl]-2-phenyl-3H-pyran-6-one is O=C1OC(CCc2cccc(N3CCOCC3)c2)(c2ccccc2)CC(O)=C1SCc1ccccc1.
What is the InChIKey of 5-benzylsulfanyl-4-hydroxy-2-[2-(3-morpholin-4-ylphenyl)ethyl]-2-phenyl-3H-pyran-6-one?
The InChIKey is LYQMGACPRDKUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4S/c32-27-21-30(25-11-5-2-6-12-25,35-29(33)28(27)36-22-24-8-3-1-4-9-24)15-14-23-10-7-13-26(20-23)31-16-18-34-19-17-31/h1-13,20,32H,14-19,21-22H2.
What are the key properties of 5-benzylsulfanyl-4-hydroxy-2-[2-(3-morpholin-4-ylphenyl)ethyl]-2-phenyl-3H-pyran-6-one?
5-benzylsulfanyl-4-hydroxy-2-[2-(3-morpholin-4-ylphenyl)ethyl]-2-phenyl-3H-pyran-6-one has a molecular weight of 501.65 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-4-hydroxy-2-[2-(3-morpholin-4-ylphenyl)ethyl]-2-phenyl-3H-pyran-6-one is sourced from PubChem (CID 54721672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).