3-[2-(2-hydroxyethylamino)ethoxy]-6-(2-morpholin-4-ylethoxy)thioxanthen-9-one

C23H28N2O5S — CID 70884138

IUPAC3-[2-(2-hydroxyethylamino)ethoxy]-6-(2-morpholin-4-ylethoxy)thioxanthen-9-one
SMILESO=c1c2ccc(OCCNCCO)cc2sc2cc(OCCN3CCOCC3)ccc12
InChIInChI=1S/C23H28N2O5S/c26-10-5-24-6-11-29-17-1-3-19-21(15-17)31-22-16-18(2-4-20(22)23(19)27)30-14-9-25-7-12-28-13-8-25/h1-4,15-16,24,26H,5-14H2
InChIKeyYPZOBIZRLDOSBS-UHFFFAOYSA-N
MW444.55 g/mol
LogP2.09
Rot. Bonds10

About 3-[2-(2-hydroxyethylamino)ethoxy]-6-(2-morpholin-4-ylethoxy)thioxanthen-9-one

3-[2-(2-hydroxyethylamino)ethoxy]-6-(2-morpholin-4-ylethoxy)thioxanthen-9-one (PubChem CID 70884138) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is 3-[2-(2-hydroxyethylamino)ethoxy]-6-(2-morpholin-4-ylethoxy)thioxanthen-9-one.

Molecular Properties

Compound Name3-[2-(2-hydroxyethylamino)ethoxy]-6-(2-morpholin-4-ylethoxy)thioxanthen-9-one
PubChem CID70884138
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name3-[2-(2-hydroxyethylamino)ethoxy]-6-(2-morpholin-4-ylethoxy)thioxanthen-9-one
SMILESO=c1c2ccc(OCCNCCO)cc2sc2cc(OCCN3CCOCC3)ccc12
InChIInChI=1S/C23H28N2O5S/c26-10-5-24-6-11-29-17-1-3-19-21(15-17)31-22-16-18(2-4-20(22)23(19)27)30-14-9-25-7-12-28-13-8-25/h1-4,15-16,24,26H,5-14H2
InChIKeyYPZOBIZRLDOSBS-UHFFFAOYSA-N
XLogP2.09
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-hydroxyethylamino)ethoxy]-6-(2-morpholin-4-ylethoxy)thioxanthen-9-one?
The IUPAC name of 3-[2-(2-hydroxyethylamino)ethoxy]-6-(2-morpholin-4-ylethoxy)thioxanthen-9-one (CID 70884138) is 3-[2-(2-hydroxyethylamino)ethoxy]-6-(2-morpholin-4-ylethoxy)thioxanthen-9-one.
What is the SMILES notation for 3-[2-(2-hydroxyethylamino)ethoxy]-6-(2-morpholin-4-ylethoxy)thioxanthen-9-one?
The canonical SMILES for 3-[2-(2-hydroxyethylamino)ethoxy]-6-(2-morpholin-4-ylethoxy)thioxanthen-9-one is O=c1c2ccc(OCCNCCO)cc2sc2cc(OCCN3CCOCC3)ccc12.
What is the InChIKey of 3-[2-(2-hydroxyethylamino)ethoxy]-6-(2-morpholin-4-ylethoxy)thioxanthen-9-one?
The InChIKey is YPZOBIZRLDOSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c26-10-5-24-6-11-29-17-1-3-19-21(15-17)31-22-16-18(2-4-20(22)23(19)27)30-14-9-25-7-12-28-13-8-25/h1-4,15-16,24,26H,5-14H2.
What are the key properties of 3-[2-(2-hydroxyethylamino)ethoxy]-6-(2-morpholin-4-ylethoxy)thioxanthen-9-one?
3-[2-(2-hydroxyethylamino)ethoxy]-6-(2-morpholin-4-ylethoxy)thioxanthen-9-one has a molecular weight of 444.55 g/mol, XLogP of 2.09, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-hydroxyethylamino)ethoxy]-6-(2-morpholin-4-ylethoxy)thioxanthen-9-one is sourced from PubChem (CID 70884138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).