N-(4-methoxyphenyl)-9,10,10-trioxothioxanthene-3-carboxamide

C21H15NO5S — CID 2335416

IUPACN-(4-methoxyphenyl)-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C21H15NO5S/c1-27-15-9-7-14(8-10-15)22-21(24)13-6-11-17-19(12-13)28(25,26)18-5-3-2-4-16(18)20(17)23/h2-12H,1H3,(H,22,24)
InChIKeyMNHOBTNHOXTYBC-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.32
Rot. Bonds3

About N-(4-methoxyphenyl)-9,10,10-trioxothioxanthene-3-carboxamide

N-(4-methoxyphenyl)-9,10,10-trioxothioxanthene-3-carboxamide (PubChem CID 2335416) has the molecular formula C21H15NO5S and a molecular weight of 393.42 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-9,10,10-trioxothioxanthene-3-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-9,10,10-trioxothioxanthene-3-carboxamide
PubChem CID2335416
Molecular FormulaC21H15NO5S
Molecular Weight393.42 g/mol
Exact Mass393.07
IUPAC NameN-(4-methoxyphenyl)-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C21H15NO5S/c1-27-15-9-7-14(8-10-15)22-21(24)13-6-11-17-19(12-13)28(25,26)18-5-3-2-4-16(18)20(17)23/h2-12H,1H3,(H,22,24)
InChIKeyMNHOBTNHOXTYBC-UHFFFAOYSA-N
XLogP3.32
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4-methoxyphenyl)-9,10,10-trioxothioxanthene-3-carboxamide 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 N-(4-methoxyphenyl)-9,10,10-trioxothioxanthene-3-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-9,10,10-trioxothioxanthene-3-carboxamide (CID 2335416) is N-(4-methoxyphenyl)-9,10,10-trioxothioxanthene-3-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-9,10,10-trioxothioxanthene-3-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-9,10,10-trioxothioxanthene-3-carboxamide is COc1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-9,10,10-trioxothioxanthene-3-carboxamide?
The InChIKey is MNHOBTNHOXTYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO5S/c1-27-15-9-7-14(8-10-15)22-21(24)13-6-11-17-19(12-13)28(25,26)18-5-3-2-4-16(18)20(17)23/h2-12H,1H3,(H,22,24).
What are the key properties of N-(4-methoxyphenyl)-9,10,10-trioxothioxanthene-3-carboxamide?
N-(4-methoxyphenyl)-9,10,10-trioxothioxanthene-3-carboxamide has a molecular weight of 393.42 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-9,10,10-trioxothioxanthene-3-carboxamide is sourced from PubChem (CID 2335416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).