2-morpholin-4-yl-6-phenoxathiin-4-ylpyran-4-one

C21H17NO4S — CID 22139452

IUPAC2-morpholin-4-yl-6-phenoxathiin-4-ylpyran-4-one
SMILESO=c1cc(-c2cccc3c2Oc2ccccc2S3)oc(N2CCOCC2)c1
InChIInChI=1S/C21H17NO4S/c23-14-12-17(25-20(13-14)22-8-10-24-11-9-22)15-4-3-7-19-21(15)26-16-5-1-2-6-18(16)27-19/h1-7,12-13H,8-11H2
InChIKeyLDYGFHHMPWIHGY-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.40
Rot. Bonds2

About 2-morpholin-4-yl-6-phenoxathiin-4-ylpyran-4-one

2-morpholin-4-yl-6-phenoxathiin-4-ylpyran-4-one (PubChem CID 22139452) has the molecular formula C21H17NO4S and a molecular weight of 379.44 g/mol. Its IUPAC name is 2-morpholin-4-yl-6-phenoxathiin-4-ylpyran-4-one.

Molecular Properties

Compound Name2-morpholin-4-yl-6-phenoxathiin-4-ylpyran-4-one
PubChem CID22139452
Molecular FormulaC21H17NO4S
Molecular Weight379.44 g/mol
Exact Mass379.09
IUPAC Name2-morpholin-4-yl-6-phenoxathiin-4-ylpyran-4-one
SMILESO=c1cc(-c2cccc3c2Oc2ccccc2S3)oc(N2CCOCC2)c1
InChIInChI=1S/C21H17NO4S/c23-14-12-17(25-20(13-14)22-8-10-24-11-9-22)15-4-3-7-19-21(15)26-16-5-1-2-6-18(16)27-19/h1-7,12-13H,8-11H2
InChIKeyLDYGFHHMPWIHGY-UHFFFAOYSA-N
XLogP4.40
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-6-phenoxathiin-4-ylpyran-4-one?
The IUPAC name of 2-morpholin-4-yl-6-phenoxathiin-4-ylpyran-4-one (CID 22139452) is 2-morpholin-4-yl-6-phenoxathiin-4-ylpyran-4-one.
What is the SMILES notation for 2-morpholin-4-yl-6-phenoxathiin-4-ylpyran-4-one?
The canonical SMILES for 2-morpholin-4-yl-6-phenoxathiin-4-ylpyran-4-one is O=c1cc(-c2cccc3c2Oc2ccccc2S3)oc(N2CCOCC2)c1.
What is the InChIKey of 2-morpholin-4-yl-6-phenoxathiin-4-ylpyran-4-one?
The InChIKey is LDYGFHHMPWIHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4S/c23-14-12-17(25-20(13-14)22-8-10-24-11-9-22)15-4-3-7-19-21(15)26-16-5-1-2-6-18(16)27-19/h1-7,12-13H,8-11H2.
What are the key properties of 2-morpholin-4-yl-6-phenoxathiin-4-ylpyran-4-one?
2-morpholin-4-yl-6-phenoxathiin-4-ylpyran-4-one has a molecular weight of 379.44 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-6-phenoxathiin-4-ylpyran-4-one is sourced from PubChem (CID 22139452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).