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

C23H27NO5S — CID 3086753

IUPAC2,3-dimethoxy-5-methyl-6-(4-oxo-1-phenyl-4-thiomorpholin-4-ylbutyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(C(CCC(=O)N2CCSCC2)c2ccccc2)=C(C)C1=O
InChIInChI=1S/C23H27NO5S/c1-15-19(21(27)23(29-3)22(28-2)20(15)26)17(16-7-5-4-6-8-16)9-10-18(25)24-11-13-30-14-12-24/h4-8,17H,9-14H2,1-3H3
InChIKeyIZTSBBOZJVITSZ-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.10
Rot. Bonds7

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

2,3-dimethoxy-5-methyl-6-(4-oxo-1-phenyl-4-thiomorpholin-4-ylbutyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 3086753) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is 2,3-dimethoxy-5-methyl-6-(4-oxo-1-phenyl-4-thiomorpholin-4-ylbutyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-dimethoxy-5-methyl-6-(4-oxo-1-phenyl-4-thiomorpholin-4-ylbutyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID3086753
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC Name2,3-dimethoxy-5-methyl-6-(4-oxo-1-phenyl-4-thiomorpholin-4-ylbutyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(C(CCC(=O)N2CCSCC2)c2ccccc2)=C(C)C1=O
InChIInChI=1S/C23H27NO5S/c1-15-19(21(27)23(29-3)22(28-2)20(15)26)17(16-7-5-4-6-8-16)9-10-18(25)24-11-13-30-14-12-24/h4-8,17H,9-14H2,1-3H3
InChIKeyIZTSBBOZJVITSZ-UHFFFAOYSA-N
XLogP3.10
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.10
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-(4-oxo-1-phenyl-4-thiomorpholin-4-ylbutyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-dimethoxy-5-methyl-6-(4-oxo-1-phenyl-4-thiomorpholin-4-ylbutyl)cyclohexa-2,5-diene-1,4-dione (CID 3086753) is 2,3-dimethoxy-5-methyl-6-(4-oxo-1-phenyl-4-thiomorpholin-4-ylbutyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-dimethoxy-5-methyl-6-(4-oxo-1-phenyl-4-thiomorpholin-4-ylbutyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-dimethoxy-5-methyl-6-(4-oxo-1-phenyl-4-thiomorpholin-4-ylbutyl)cyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(C(CCC(=O)N2CCSCC2)c2ccccc2)=C(C)C1=O.
What is the InChIKey of 2,3-dimethoxy-5-methyl-6-(4-oxo-1-phenyl-4-thiomorpholin-4-ylbutyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is IZTSBBOZJVITSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5S/c1-15-19(21(27)23(29-3)22(28-2)20(15)26)17(16-7-5-4-6-8-16)9-10-18(25)24-11-13-30-14-12-24/h4-8,17H,9-14H2,1-3H3.
What are the key properties of 2,3-dimethoxy-5-methyl-6-(4-oxo-1-phenyl-4-thiomorpholin-4-ylbutyl)cyclohexa-2,5-diene-1,4-dione?
2,3-dimethoxy-5-methyl-6-(4-oxo-1-phenyl-4-thiomorpholin-4-ylbutyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 429.54 g/mol, XLogP of 3.10, 7 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-(4-oxo-1-phenyl-4-thiomorpholin-4-ylbutyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 3086753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).