9,10,10-trioxo-N-(4-phenylphenyl)thioxanthene-3-carboxamide

C26H17NO4S — CID 16551820

IUPAC9,10,10-trioxo-N-(4-phenylphenyl)thioxanthene-3-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2)cc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C26H17NO4S/c28-25-21-8-4-5-9-23(21)32(30,31)24-16-19(12-15-22(24)25)26(29)27-20-13-10-18(11-14-20)17-6-2-1-3-7-17/h1-16H,(H,27,29)
InChIKeyQERPSKARZJHILP-UHFFFAOYSA-N
MW439.49 g/mol
LogP4.98
Rot. Bonds3

About 9,10,10-trioxo-N-(4-phenylphenyl)thioxanthene-3-carboxamide

9,10,10-trioxo-N-(4-phenylphenyl)thioxanthene-3-carboxamide (PubChem CID 16551820) has the molecular formula C26H17NO4S and a molecular weight of 439.49 g/mol. Its IUPAC name is 9,10,10-trioxo-N-(4-phenylphenyl)thioxanthene-3-carboxamide.

Molecular Properties

Compound Name9,10,10-trioxo-N-(4-phenylphenyl)thioxanthene-3-carboxamide
PubChem CID16551820
Molecular FormulaC26H17NO4S
Molecular Weight439.49 g/mol
Exact Mass439.09
IUPAC Name9,10,10-trioxo-N-(4-phenylphenyl)thioxanthene-3-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2)cc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C26H17NO4S/c28-25-21-8-4-5-9-23(21)32(30,31)24-16-19(12-15-22(24)25)26(29)27-20-13-10-18(11-14-20)17-6-2-1-3-7-17/h1-16H,(H,27,29)
InChIKeyQERPSKARZJHILP-UHFFFAOYSA-N
XLogP4.98
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9,10,10-trioxo-N-(4-phenylphenyl)thioxanthene-3-carboxamide?
The IUPAC name of 9,10,10-trioxo-N-(4-phenylphenyl)thioxanthene-3-carboxamide (CID 16551820) is 9,10,10-trioxo-N-(4-phenylphenyl)thioxanthene-3-carboxamide.
What is the SMILES notation for 9,10,10-trioxo-N-(4-phenylphenyl)thioxanthene-3-carboxamide?
The canonical SMILES for 9,10,10-trioxo-N-(4-phenylphenyl)thioxanthene-3-carboxamide is O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of 9,10,10-trioxo-N-(4-phenylphenyl)thioxanthene-3-carboxamide?
The InChIKey is QERPSKARZJHILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17NO4S/c28-25-21-8-4-5-9-23(21)32(30,31)24-16-19(12-15-22(24)25)26(29)27-20-13-10-18(11-14-20)17-6-2-1-3-7-17/h1-16H,(H,27,29).
What are the key properties of 9,10,10-trioxo-N-(4-phenylphenyl)thioxanthene-3-carboxamide?
9,10,10-trioxo-N-(4-phenylphenyl)thioxanthene-3-carboxamide has a molecular weight of 439.49 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10,10-trioxo-N-(4-phenylphenyl)thioxanthene-3-carboxamide is sourced from PubChem (CID 16551820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).