2-[(9S)-7-methoxy-9-(methoxymethyl)-9H-thioxanthen-4-yl]-6-morpholin-4-ylpyran-4-one

C25H25NO5S — CID 162664482

IUPAC2-[(9S)-7-methoxy-9-(methoxymethyl)-9H-thioxanthen-4-yl]-6-morpholin-4-ylpyran-4-one
SMILESCOC[C@H]1c2cc(OC)ccc2Sc2c(-c3cc(=O)cc(N4CCOCC4)o3)cccc21
InChIInChI=1S/C25H25NO5S/c1-28-15-21-18-4-3-5-19(25(18)32-23-7-6-17(29-2)14-20(21)23)22-12-16(27)13-24(31-22)26-8-10-30-11-9-26/h3-7,12-14,21H,8-11,15H2,1-2H3/t21-/m1/s1
InChIKeyQSONKSFUIKVPFI-OAQYLSRUSA-N
MW451.54 g/mol
LogP4.39
Rot. Bonds5

About 2-[(9S)-7-methoxy-9-(methoxymethyl)-9H-thioxanthen-4-yl]-6-morpholin-4-ylpyran-4-one

2-[(9S)-7-methoxy-9-(methoxymethyl)-9H-thioxanthen-4-yl]-6-morpholin-4-ylpyran-4-one (PubChem CID 162664482) has the molecular formula C25H25NO5S and a molecular weight of 451.54 g/mol. Its IUPAC name is 2-[(9S)-7-methoxy-9-(methoxymethyl)-9H-thioxanthen-4-yl]-6-morpholin-4-ylpyran-4-one.

Molecular Properties

Compound Name2-[(9S)-7-methoxy-9-(methoxymethyl)-9H-thioxanthen-4-yl]-6-morpholin-4-ylpyran-4-one
PubChem CID162664482
Molecular FormulaC25H25NO5S
Molecular Weight451.54 g/mol
Exact Mass451.15
IUPAC Name2-[(9S)-7-methoxy-9-(methoxymethyl)-9H-thioxanthen-4-yl]-6-morpholin-4-ylpyran-4-one
SMILESCOC[C@H]1c2cc(OC)ccc2Sc2c(-c3cc(=O)cc(N4CCOCC4)o3)cccc21
InChIInChI=1S/C25H25NO5S/c1-28-15-21-18-4-3-5-19(25(18)32-23-7-6-17(29-2)14-20(21)23)22-12-16(27)13-24(31-22)26-8-10-30-11-9-26/h3-7,12-14,21H,8-11,15H2,1-2H3/t21-/m1/s1
InChIKeyQSONKSFUIKVPFI-OAQYLSRUSA-N
XLogP4.39
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-methoxy-9-(methoxymethyl)-9H-thioxanthen-4-yl]-6-morpholin-4-ylpyran-4-one?
The IUPAC name of 2-[(9S)-7-methoxy-9-(methoxymethyl)-9H-thioxanthen-4-yl]-6-morpholin-4-ylpyran-4-one (CID 162664482) is 2-[(9S)-7-methoxy-9-(methoxymethyl)-9H-thioxanthen-4-yl]-6-morpholin-4-ylpyran-4-one.
What is the SMILES notation for 2-[(9S)-7-methoxy-9-(methoxymethyl)-9H-thioxanthen-4-yl]-6-morpholin-4-ylpyran-4-one?
The canonical SMILES for 2-[(9S)-7-methoxy-9-(methoxymethyl)-9H-thioxanthen-4-yl]-6-morpholin-4-ylpyran-4-one is COC[C@H]1c2cc(OC)ccc2Sc2c(-c3cc(=O)cc(N4CCOCC4)o3)cccc21.
What is the InChIKey of 2-[(9S)-7-methoxy-9-(methoxymethyl)-9H-thioxanthen-4-yl]-6-morpholin-4-ylpyran-4-one?
The InChIKey is QSONKSFUIKVPFI-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H25NO5S/c1-28-15-21-18-4-3-5-19(25(18)32-23-7-6-17(29-2)14-20(21)23)22-12-16(27)13-24(31-22)26-8-10-30-11-9-26/h3-7,12-14,21H,8-11,15H2,1-2H3/t21-/m1/s1.
What are the key properties of 2-[(9S)-7-methoxy-9-(methoxymethyl)-9H-thioxanthen-4-yl]-6-morpholin-4-ylpyran-4-one?
2-[(9S)-7-methoxy-9-(methoxymethyl)-9H-thioxanthen-4-yl]-6-morpholin-4-ylpyran-4-one has a molecular weight of 451.54 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-7-methoxy-9-(methoxymethyl)-9H-thioxanthen-4-yl]-6-morpholin-4-ylpyran-4-one is sourced from PubChem (CID 162664482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).