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

C22H15NO5S — CID 7945387

IUPACN-(4-acetylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCC(=O)c1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C22H15NO5S/c1-13(24)14-6-9-16(10-7-14)23-22(26)15-8-11-18-20(12-15)29(27,28)19-5-3-2-4-17(19)21(18)25/h2-12H,1H3,(H,23,26)
InChIKeyPXQAIUNBDASTGV-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.52
Rot. Bonds3

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

N-(4-acetylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide (PubChem CID 7945387) has the molecular formula C22H15NO5S and a molecular weight of 405.43 g/mol. Its IUPAC name is N-(4-acetylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide
PubChem CID7945387
Molecular FormulaC22H15NO5S
Molecular Weight405.43 g/mol
Exact Mass405.07
IUPAC NameN-(4-acetylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCC(=O)c1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C22H15NO5S/c1-13(24)14-6-9-16(10-7-14)23-22(26)15-8-11-18-20(12-15)29(27,28)19-5-3-2-4-17(19)21(18)25/h2-12H,1H3,(H,23,26)
InChIKeyPXQAIUNBDASTGV-UHFFFAOYSA-N
XLogP3.52
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9,10,10-trioxo-N-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)thioxanthene-3-carboxamide
CID 166227055
9,10,10-trioxo-N-pyridin-2-ylthioxanthene-3-carboxamide
CID 2331607
[2-(4-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4854474
9,10,10-trioxo-N-(1H-1,2,4-triazol-5-yl)thioxanthene-3-carboxamide
CID 2306951
[2-(4-tert-butylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2380704
N-cyclopentyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 7962238
N-hexyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 8886288
N-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 51126376
N-cycloheptyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 2409921
N-(2-cyclobutyl-3H-benzimidazol-5-yl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 154834472
(2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 16568626
N-(9,10-dioxoanthracen-2-yl)-9,10-dioxoanthracene-2-carboxamide
CID 122363971

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide?
The IUPAC name of N-(4-acetylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide (CID 7945387) is N-(4-acetylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide.
What is the SMILES notation for N-(4-acetylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide?
The canonical SMILES for N-(4-acetylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide is CC(=O)c1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of N-(4-acetylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide?
The InChIKey is PXQAIUNBDASTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO5S/c1-13(24)14-6-9-16(10-7-14)23-22(26)15-8-11-18-20(12-15)29(27,28)19-5-3-2-4-17(19)21(18)25/h2-12H,1H3,(H,23,26).
What are the key properties of N-(4-acetylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide?
N-(4-acetylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide has a molecular weight of 405.43 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide is sourced from PubChem (CID 7945387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).