2-[2-(4-aminophenyl)ethynyl]thioxanthen-9-one

C21H13NOS — CID 24747914

IUPAC2-[2-(4-aminophenyl)ethynyl]thioxanthen-9-one
SMILESNc1ccc(C#Cc2ccc3sc4ccccc4c(=O)c3c2)cc1
InChIInChI=1S/C21H13NOS/c22-16-10-7-14(8-11-16)5-6-15-9-12-20-18(13-15)21(23)17-3-1-2-4-19(17)24-20/h1-4,7-13H,22H2
InChIKeyGMYLOSTXPJNMFF-UHFFFAOYSA-N
MW327.41 g/mol
LogP4.40
Rot. Bonds

About 2-[2-(4-aminophenyl)ethynyl]thioxanthen-9-one

2-[2-(4-aminophenyl)ethynyl]thioxanthen-9-one (PubChem CID 24747914) has the molecular formula C21H13NOS and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-[2-(4-aminophenyl)ethynyl]thioxanthen-9-one.

Molecular Properties

Compound Name2-[2-(4-aminophenyl)ethynyl]thioxanthen-9-one
PubChem CID24747914
Molecular FormulaC21H13NOS
Molecular Weight327.41 g/mol
Exact Mass327.07
IUPAC Name2-[2-(4-aminophenyl)ethynyl]thioxanthen-9-one
SMILESNc1ccc(C#Cc2ccc3sc4ccccc4c(=O)c3c2)cc1
InChIInChI=1S/C21H13NOS/c22-16-10-7-14(8-11-16)5-6-15-9-12-20-18(13-15)21(23)17-3-1-2-4-19(17)24-20/h1-4,7-13H,22H2
InChIKeyGMYLOSTXPJNMFF-UHFFFAOYSA-N
XLogP4.40
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(4-aminophenyl)ethynyl]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-[2-(4-aminophenyl)ethynyl]thioxanthen-9-one?
The IUPAC name of 2-[2-(4-aminophenyl)ethynyl]thioxanthen-9-one (CID 24747914) is 2-[2-(4-aminophenyl)ethynyl]thioxanthen-9-one.
What is the SMILES notation for 2-[2-(4-aminophenyl)ethynyl]thioxanthen-9-one?
The canonical SMILES for 2-[2-(4-aminophenyl)ethynyl]thioxanthen-9-one is Nc1ccc(C#Cc2ccc3sc4ccccc4c(=O)c3c2)cc1.
What is the InChIKey of 2-[2-(4-aminophenyl)ethynyl]thioxanthen-9-one?
The InChIKey is GMYLOSTXPJNMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NOS/c22-16-10-7-14(8-11-16)5-6-15-9-12-20-18(13-15)21(23)17-3-1-2-4-19(17)24-20/h1-4,7-13H,22H2.
What are the key properties of 2-[2-(4-aminophenyl)ethynyl]thioxanthen-9-one?
2-[2-(4-aminophenyl)ethynyl]thioxanthen-9-one has a molecular weight of 327.41 g/mol, XLogP of 4.40, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminophenyl)ethynyl]thioxanthen-9-one is sourced from PubChem (CID 24747914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).