2,3-dimethoxy-5-methyl-6-(5-oxo-1-phenyl-5-thiomorpholin-4-ylpentyl)cyclohexa-2,5-diene-1,4-dione

C24H29NO5S — CID 3086754

IUPAC2,3-dimethoxy-5-methyl-6-(5-oxo-1-phenyl-5-thiomorpholin-4-ylpentyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(C(CCCC(=O)N2CCSCC2)c2ccccc2)=C(C)C1=O
InChIInChI=1S/C24H29NO5S/c1-16-20(22(28)24(30-3)23(29-2)21(16)27)18(17-8-5-4-6-9-17)10-7-11-19(26)25-12-14-31-15-13-25/h4-6,8-9,18H,7,10-15H2,1-3H3
InChIKeyQBQJHNPSUJQGST-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.49
Rot. Bonds8

About 2,3-dimethoxy-5-methyl-6-(5-oxo-1-phenyl-5-thiomorpholin-4-ylpentyl)cyclohexa-2,5-diene-1,4-dione

2,3-dimethoxy-5-methyl-6-(5-oxo-1-phenyl-5-thiomorpholin-4-ylpentyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 3086754) has the molecular formula C24H29NO5S and a molecular weight of 443.57 g/mol. Its IUPAC name is 2,3-dimethoxy-5-methyl-6-(5-oxo-1-phenyl-5-thiomorpholin-4-ylpentyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-dimethoxy-5-methyl-6-(5-oxo-1-phenyl-5-thiomorpholin-4-ylpentyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID3086754
Molecular FormulaC24H29NO5S
Molecular Weight443.57 g/mol
Exact Mass443.18
IUPAC Name2,3-dimethoxy-5-methyl-6-(5-oxo-1-phenyl-5-thiomorpholin-4-ylpentyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(C(CCCC(=O)N2CCSCC2)c2ccccc2)=C(C)C1=O
InChIInChI=1S/C24H29NO5S/c1-16-20(22(28)24(30-3)23(29-2)21(16)27)18(17-8-5-4-6-9-17)10-7-11-19(26)25-12-14-31-15-13-25/h4-6,8-9,18H,7,10-15H2,1-3H3
InChIKeyQBQJHNPSUJQGST-UHFFFAOYSA-N
XLogP3.49
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5-methyl-6-(5-oxo-1-phenyl-5-thiomorpholin-4-ylpentyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-dimethoxy-5-methyl-6-(5-oxo-1-phenyl-5-thiomorpholin-4-ylpentyl)cyclohexa-2,5-diene-1,4-dione (CID 3086754) is 2,3-dimethoxy-5-methyl-6-(5-oxo-1-phenyl-5-thiomorpholin-4-ylpentyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-dimethoxy-5-methyl-6-(5-oxo-1-phenyl-5-thiomorpholin-4-ylpentyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-dimethoxy-5-methyl-6-(5-oxo-1-phenyl-5-thiomorpholin-4-ylpentyl)cyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(C(CCCC(=O)N2CCSCC2)c2ccccc2)=C(C)C1=O.
What is the InChIKey of 2,3-dimethoxy-5-methyl-6-(5-oxo-1-phenyl-5-thiomorpholin-4-ylpentyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is QBQJHNPSUJQGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5S/c1-16-20(22(28)24(30-3)23(29-2)21(16)27)18(17-8-5-4-6-9-17)10-7-11-19(26)25-12-14-31-15-13-25/h4-6,8-9,18H,7,10-15H2,1-3H3.
What are the key properties of 2,3-dimethoxy-5-methyl-6-(5-oxo-1-phenyl-5-thiomorpholin-4-ylpentyl)cyclohexa-2,5-diene-1,4-dione?
2,3-dimethoxy-5-methyl-6-(5-oxo-1-phenyl-5-thiomorpholin-4-ylpentyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 443.57 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-methyl-6-(5-oxo-1-phenyl-5-thiomorpholin-4-ylpentyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 3086754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).