ethyl 9-oxothioxanthene-2-carboxylate

C16H12O3S — CID 3019372

IUPACethyl 9-oxothioxanthene-2-carboxylate
SMILESCCOC(=O)c1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C16H12O3S/c1-2-19-16(18)10-7-8-14-12(9-10)15(17)11-5-3-4-6-13(11)20-14/h3-9H,2H2,1H3
InChIKeyPKUZBJXWIOTQFQ-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.59
Rot. Bonds2

About ethyl 9-oxothioxanthene-2-carboxylate

ethyl 9-oxothioxanthene-2-carboxylate (PubChem CID 3019372) has the molecular formula C16H12O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is ethyl 9-oxothioxanthene-2-carboxylate.

Molecular Properties

Compound Nameethyl 9-oxothioxanthene-2-carboxylate
PubChem CID3019372
Molecular FormulaC16H12O3S
Molecular Weight284.34 g/mol
Exact Mass284.05
IUPAC Nameethyl 9-oxothioxanthene-2-carboxylate
SMILESCCOC(=O)c1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C16H12O3S/c1-2-19-16(18)10-7-8-14-12(9-10)15(17)11-5-3-4-6-13(11)20-14/h3-9H,2H2,1H3
InChIKeyPKUZBJXWIOTQFQ-UHFFFAOYSA-N
XLogP3.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 9-oxothioxanthene-2-carboxylate 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 ethyl 9-oxothioxanthene-2-carboxylate?
The IUPAC name of ethyl 9-oxothioxanthene-2-carboxylate (CID 3019372) is ethyl 9-oxothioxanthene-2-carboxylate.
What is the SMILES notation for ethyl 9-oxothioxanthene-2-carboxylate?
The canonical SMILES for ethyl 9-oxothioxanthene-2-carboxylate is CCOC(=O)c1ccc2sc3ccccc3c(=O)c2c1.
What is the InChIKey of ethyl 9-oxothioxanthene-2-carboxylate?
The InChIKey is PKUZBJXWIOTQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3S/c1-2-19-16(18)10-7-8-14-12(9-10)15(17)11-5-3-4-6-13(11)20-14/h3-9H,2H2,1H3.
What are the key properties of ethyl 9-oxothioxanthene-2-carboxylate?
ethyl 9-oxothioxanthene-2-carboxylate has a molecular weight of 284.34 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-oxothioxanthene-2-carboxylate is sourced from PubChem (CID 3019372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).