2-(7'-methoxyspiro[oxane-4,9'-thioxanthene]-4'-yl)-6-morpholin-4-ylpyran-4-one

C27H27NO5S — CID 162665529

IUPAC2-(7'-methoxyspiro[oxane-4,9'-thioxanthene]-4'-yl)-6-morpholin-4-ylpyran-4-one
SMILESCOc1ccc2c(c1)C1(CCOCC1)c1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2
InChIInChI=1S/C27H27NO5S/c1-30-19-5-6-24-22(17-19)27(7-11-31-12-8-27)21-4-2-3-20(26(21)34-24)23-15-18(29)16-25(33-23)28-9-13-32-14-10-28/h2-6,15-17H,7-14H2,1H3
InChIKeyCDIFJUCKYVSPSQ-UHFFFAOYSA-N
MW477.58 g/mol
LogP4.71
Rot. Bonds3

About 2-(7'-methoxyspiro[oxane-4,9'-thioxanthene]-4'-yl)-6-morpholin-4-ylpyran-4-one

2-(7'-methoxyspiro[oxane-4,9'-thioxanthene]-4'-yl)-6-morpholin-4-ylpyran-4-one (PubChem CID 162665529) has the molecular formula C27H27NO5S and a molecular weight of 477.58 g/mol. Its IUPAC name is 2-(7'-methoxyspiro[oxane-4,9'-thioxanthene]-4'-yl)-6-morpholin-4-ylpyran-4-one.

Molecular Properties

Compound Name2-(7'-methoxyspiro[oxane-4,9'-thioxanthene]-4'-yl)-6-morpholin-4-ylpyran-4-one
PubChem CID162665529
Molecular FormulaC27H27NO5S
Molecular Weight477.58 g/mol
Exact Mass477.16
IUPAC Name2-(7'-methoxyspiro[oxane-4,9'-thioxanthene]-4'-yl)-6-morpholin-4-ylpyran-4-one
SMILESCOc1ccc2c(c1)C1(CCOCC1)c1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2
InChIInChI=1S/C27H27NO5S/c1-30-19-5-6-24-22(17-19)27(7-11-31-12-8-27)21-4-2-3-20(26(21)34-24)23-15-18(29)16-25(33-23)28-9-13-32-14-10-28/h2-6,15-17H,7-14H2,1H3
InChIKeyCDIFJUCKYVSPSQ-UHFFFAOYSA-N
XLogP4.71
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(7'-methoxyspiro[oxane-4,9'-thioxanthene]-4'-yl)-6-morpholin-4-ylpyran-4-one?
The IUPAC name of 2-(7'-methoxyspiro[oxane-4,9'-thioxanthene]-4'-yl)-6-morpholin-4-ylpyran-4-one (CID 162665529) is 2-(7'-methoxyspiro[oxane-4,9'-thioxanthene]-4'-yl)-6-morpholin-4-ylpyran-4-one.
What is the SMILES notation for 2-(7'-methoxyspiro[oxane-4,9'-thioxanthene]-4'-yl)-6-morpholin-4-ylpyran-4-one?
The canonical SMILES for 2-(7'-methoxyspiro[oxane-4,9'-thioxanthene]-4'-yl)-6-morpholin-4-ylpyran-4-one is COc1ccc2c(c1)C1(CCOCC1)c1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2.
What is the InChIKey of 2-(7'-methoxyspiro[oxane-4,9'-thioxanthene]-4'-yl)-6-morpholin-4-ylpyran-4-one?
The InChIKey is CDIFJUCKYVSPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5S/c1-30-19-5-6-24-22(17-19)27(7-11-31-12-8-27)21-4-2-3-20(26(21)34-24)23-15-18(29)16-25(33-23)28-9-13-32-14-10-28/h2-6,15-17H,7-14H2,1H3.
What are the key properties of 2-(7'-methoxyspiro[oxane-4,9'-thioxanthene]-4'-yl)-6-morpholin-4-ylpyran-4-one?
2-(7'-methoxyspiro[oxane-4,9'-thioxanthene]-4'-yl)-6-morpholin-4-ylpyran-4-one has a molecular weight of 477.58 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7'-methoxyspiro[oxane-4,9'-thioxanthene]-4'-yl)-6-morpholin-4-ylpyran-4-one is sourced from PubChem (CID 162665529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).