2,7-bis[2-(ethylamino)ethoxy]thioxanthen-9-one

C21H26N2O3S — CID 11176655

IUPAC2,7-bis[2-(ethylamino)ethoxy]thioxanthen-9-one
SMILESCCNCCOc1ccc2sc3ccc(OCCNCC)cc3c(=O)c2c1
InChIInChI=1S/C21H26N2O3S/c1-3-22-9-11-25-15-5-7-19-17(13-15)21(24)18-14-16(6-8-20(18)27-19)26-12-10-23-4-2/h5-8,13-14,22-23H,3-4,9-12H2,1-2H3
InChIKeyLGEZGADPZZFFLL-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.39
Rot. Bonds10

About 2,7-bis[2-(ethylamino)ethoxy]thioxanthen-9-one

2,7-bis[2-(ethylamino)ethoxy]thioxanthen-9-one (PubChem CID 11176655) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 2,7-bis[2-(ethylamino)ethoxy]thioxanthen-9-one.

Molecular Properties

Compound Name2,7-bis[2-(ethylamino)ethoxy]thioxanthen-9-one
PubChem CID11176655
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name2,7-bis[2-(ethylamino)ethoxy]thioxanthen-9-one
SMILESCCNCCOc1ccc2sc3ccc(OCCNCC)cc3c(=O)c2c1
InChIInChI=1S/C21H26N2O3S/c1-3-22-9-11-25-15-5-7-19-17(13-15)21(24)18-14-16(6-8-20(18)27-19)26-12-10-23-4-2/h5-8,13-14,22-23H,3-4,9-12H2,1-2H3
InChIKeyLGEZGADPZZFFLL-UHFFFAOYSA-N
XLogP3.39
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,7-bis[2-(ethylamino)ethoxy]thioxanthen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[2-(ethylamino)ethoxy]thioxanthen-9-one?
The IUPAC name of 2,7-bis[2-(ethylamino)ethoxy]thioxanthen-9-one (CID 11176655) is 2,7-bis[2-(ethylamino)ethoxy]thioxanthen-9-one.
What is the SMILES notation for 2,7-bis[2-(ethylamino)ethoxy]thioxanthen-9-one?
The canonical SMILES for 2,7-bis[2-(ethylamino)ethoxy]thioxanthen-9-one is CCNCCOc1ccc2sc3ccc(OCCNCC)cc3c(=O)c2c1.
What is the InChIKey of 2,7-bis[2-(ethylamino)ethoxy]thioxanthen-9-one?
The InChIKey is LGEZGADPZZFFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-3-22-9-11-25-15-5-7-19-17(13-15)21(24)18-14-16(6-8-20(18)27-19)26-12-10-23-4-2/h5-8,13-14,22-23H,3-4,9-12H2,1-2H3.
What are the key properties of 2,7-bis[2-(ethylamino)ethoxy]thioxanthen-9-one?
2,7-bis[2-(ethylamino)ethoxy]thioxanthen-9-one has a molecular weight of 386.52 g/mol, XLogP of 3.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[2-(ethylamino)ethoxy]thioxanthen-9-one is sourced from PubChem (CID 11176655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).