2-(7-methoxy-9,9-dimethylthioxanthen-4-yl)-6-morpholin-4-ylpyran-4-one

C25H25NO4S — CID 162676566

IUPAC2-(7-methoxy-9,9-dimethylthioxanthen-4-yl)-6-morpholin-4-ylpyran-4-one
SMILESCOc1ccc2c(c1)C(C)(C)c1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2
InChIInChI=1S/C25H25NO4S/c1-25(2)19-6-4-5-18(24(19)31-22-8-7-17(28-3)15-20(22)25)21-13-16(27)14-23(30-21)26-9-11-29-12-10-26/h4-8,13-15H,9-12H2,1-3H3
InChIKeySKEPREYYTZLLMX-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.94
Rot. Bonds3

About 2-(7-methoxy-9,9-dimethylthioxanthen-4-yl)-6-morpholin-4-ylpyran-4-one

2-(7-methoxy-9,9-dimethylthioxanthen-4-yl)-6-morpholin-4-ylpyran-4-one (PubChem CID 162676566) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is 2-(7-methoxy-9,9-dimethylthioxanthen-4-yl)-6-morpholin-4-ylpyran-4-one.

Molecular Properties

Compound Name2-(7-methoxy-9,9-dimethylthioxanthen-4-yl)-6-morpholin-4-ylpyran-4-one
PubChem CID162676566
Molecular FormulaC25H25NO4S
Molecular Weight435.55 g/mol
Exact Mass435.15
IUPAC Name2-(7-methoxy-9,9-dimethylthioxanthen-4-yl)-6-morpholin-4-ylpyran-4-one
SMILESCOc1ccc2c(c1)C(C)(C)c1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2
InChIInChI=1S/C25H25NO4S/c1-25(2)19-6-4-5-18(24(19)31-22-8-7-17(28-3)15-20(22)25)21-13-16(27)14-23(30-21)26-9-11-29-12-10-26/h4-8,13-15H,9-12H2,1-3H3
InChIKeySKEPREYYTZLLMX-UHFFFAOYSA-N
XLogP4.94
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-9,9-dimethylthioxanthen-4-yl)-6-morpholin-4-ylpyran-4-one?
The IUPAC name of 2-(7-methoxy-9,9-dimethylthioxanthen-4-yl)-6-morpholin-4-ylpyran-4-one (CID 162676566) is 2-(7-methoxy-9,9-dimethylthioxanthen-4-yl)-6-morpholin-4-ylpyran-4-one.
What is the SMILES notation for 2-(7-methoxy-9,9-dimethylthioxanthen-4-yl)-6-morpholin-4-ylpyran-4-one?
The canonical SMILES for 2-(7-methoxy-9,9-dimethylthioxanthen-4-yl)-6-morpholin-4-ylpyran-4-one is COc1ccc2c(c1)C(C)(C)c1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2.
What is the InChIKey of 2-(7-methoxy-9,9-dimethylthioxanthen-4-yl)-6-morpholin-4-ylpyran-4-one?
The InChIKey is SKEPREYYTZLLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4S/c1-25(2)19-6-4-5-18(24(19)31-22-8-7-17(28-3)15-20(22)25)21-13-16(27)14-23(30-21)26-9-11-29-12-10-26/h4-8,13-15H,9-12H2,1-3H3.
What are the key properties of 2-(7-methoxy-9,9-dimethylthioxanthen-4-yl)-6-morpholin-4-ylpyran-4-one?
2-(7-methoxy-9,9-dimethylthioxanthen-4-yl)-6-morpholin-4-ylpyran-4-one has a molecular weight of 435.55 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-9,9-dimethylthioxanthen-4-yl)-6-morpholin-4-ylpyran-4-one is sourced from PubChem (CID 162676566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).