9,10,10-trioxo-N-(2-phenylphenyl)thioxanthene-3-carboxamide

C26H17NO4S — CID 26727504

IUPAC9,10,10-trioxo-N-(2-phenylphenyl)thioxanthene-3-carboxamide
SMILESO=C(Nc1ccccc1-c1ccccc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C26H17NO4S/c28-25-20-11-5-7-13-23(20)32(30,31)24-16-18(14-15-21(24)25)26(29)27-22-12-6-4-10-19(22)17-8-2-1-3-9-17/h1-16H,(H,27,29)
InChIKeyHCYQBIOEHOPZMW-UHFFFAOYSA-N
MW439.49 g/mol
LogP4.98
Rot. Bonds3

About 9,10,10-trioxo-N-(2-phenylphenyl)thioxanthene-3-carboxamide

9,10,10-trioxo-N-(2-phenylphenyl)thioxanthene-3-carboxamide (PubChem CID 26727504) has the molecular formula C26H17NO4S and a molecular weight of 439.49 g/mol. Its IUPAC name is 9,10,10-trioxo-N-(2-phenylphenyl)thioxanthene-3-carboxamide.

Molecular Properties

Compound Name9,10,10-trioxo-N-(2-phenylphenyl)thioxanthene-3-carboxamide
PubChem CID26727504
Molecular FormulaC26H17NO4S
Molecular Weight439.49 g/mol
Exact Mass439.09
IUPAC Name9,10,10-trioxo-N-(2-phenylphenyl)thioxanthene-3-carboxamide
SMILESO=C(Nc1ccccc1-c1ccccc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C26H17NO4S/c28-25-20-11-5-7-13-23(20)32(30,31)24-16-18(14-15-21(24)25)26(29)27-22-12-6-4-10-19(22)17-8-2-1-3-9-17/h1-16H,(H,27,29)
InChIKeyHCYQBIOEHOPZMW-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-(2-phenylphenyl)thioxanthene-3-carboxamide?
The IUPAC name of 9,10,10-trioxo-N-(2-phenylphenyl)thioxanthene-3-carboxamide (CID 26727504) is 9,10,10-trioxo-N-(2-phenylphenyl)thioxanthene-3-carboxamide.
What is the SMILES notation for 9,10,10-trioxo-N-(2-phenylphenyl)thioxanthene-3-carboxamide?
The canonical SMILES for 9,10,10-trioxo-N-(2-phenylphenyl)thioxanthene-3-carboxamide is O=C(Nc1ccccc1-c1ccccc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of 9,10,10-trioxo-N-(2-phenylphenyl)thioxanthene-3-carboxamide?
The InChIKey is HCYQBIOEHOPZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17NO4S/c28-25-20-11-5-7-13-23(20)32(30,31)24-16-18(14-15-21(24)25)26(29)27-22-12-6-4-10-19(22)17-8-2-1-3-9-17/h1-16H,(H,27,29).
What are the key properties of 9,10,10-trioxo-N-(2-phenylphenyl)thioxanthene-3-carboxamide?
9,10,10-trioxo-N-(2-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-(2-phenylphenyl)thioxanthene-3-carboxamide is sourced from PubChem (CID 26727504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).