1-(9,10,10-trioxothioxanthene-3-carbonyl)piperidine-4-carboxylic acid

C20H17NO6S — CID 119166682

IUPAC1-(9,10,10-trioxothioxanthene-3-carbonyl)piperidine-4-carboxylic acid
SMILESO=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CCC(C(=O)O)CC3)ccc21
InChIInChI=1S/C20H17NO6S/c22-18-14-3-1-2-4-16(14)28(26,27)17-11-13(5-6-15(17)18)19(23)21-9-7-12(8-10-21)20(24)25/h1-6,11-12H,7-10H2,(H,24,25)
InChIKeyVTKCLMXQUQMVEX-UHFFFAOYSA-N
MW399.42 g/mol
LogP2.00
Rot. Bonds2

About 1-(9,10,10-trioxothioxanthene-3-carbonyl)piperidine-4-carboxylic acid

1-(9,10,10-trioxothioxanthene-3-carbonyl)piperidine-4-carboxylic acid (PubChem CID 119166682) has the molecular formula C20H17NO6S and a molecular weight of 399.42 g/mol. Its IUPAC name is 1-(9,10,10-trioxothioxanthene-3-carbonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(9,10,10-trioxothioxanthene-3-carbonyl)piperidine-4-carboxylic acid
PubChem CID119166682
Molecular FormulaC20H17NO6S
Molecular Weight399.42 g/mol
Exact Mass399.08
IUPAC Name1-(9,10,10-trioxothioxanthene-3-carbonyl)piperidine-4-carboxylic acid
SMILESO=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CCC(C(=O)O)CC3)ccc21
InChIInChI=1S/C20H17NO6S/c22-18-14-3-1-2-4-16(14)28(26,27)17-11-13(5-6-15(17)18)19(23)21-9-7-12(8-10-21)20(24)25/h1-6,11-12H,7-10H2,(H,24,25)
InChIKeyVTKCLMXQUQMVEX-UHFFFAOYSA-N
XLogP2.00
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

10,10-dioxo-3-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]thioxanthen-9-one
CID 24747337
3-[4-(methylamino)piperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one;hydrochloride
CID 119561026
3-(4-methylpiperazine-1-carbonyl)-10,10-dioxothioxanthen-9-one
CID 2331605
3-(3-methylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one
CID 51149503
3-(1,4-diazepane-1-carbonyl)-10,10-dioxothioxanthen-9-one
CID 119415498
3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one
CID 7689733
cyclopentyl 9,10,10-trioxothioxanthene-3-carboxylate
CID 17469972
3-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyl)-10,10-dioxothioxanthen-9-one
CID 2307108
3-(3,4-dihydro-2H-quinoline-1-carbonyl)-10,10-dioxothioxanthen-9-one
CID 2307091
1-(2-methyl-1,3-dioxoisoindole-5-carbonyl)piperidine-4-carboxylic acid
CID 45427138
2-(4-phenylpiperidine-1-carbonyl)anthracene-9,10-dione
CID 633858
N-cyclopentyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 7962238

Frequently Asked Questions

What is the IUPAC name of 1-(9,10,10-trioxothioxanthene-3-carbonyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(9,10,10-trioxothioxanthene-3-carbonyl)piperidine-4-carboxylic acid (CID 119166682) is 1-(9,10,10-trioxothioxanthene-3-carbonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(9,10,10-trioxothioxanthene-3-carbonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(9,10,10-trioxothioxanthene-3-carbonyl)piperidine-4-carboxylic acid is O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CCC(C(=O)O)CC3)ccc21.
What is the InChIKey of 1-(9,10,10-trioxothioxanthene-3-carbonyl)piperidine-4-carboxylic acid?
The InChIKey is VTKCLMXQUQMVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO6S/c22-18-14-3-1-2-4-16(14)28(26,27)17-11-13(5-6-15(17)18)19(23)21-9-7-12(8-10-21)20(24)25/h1-6,11-12H,7-10H2,(H,24,25).
What are the key properties of 1-(9,10,10-trioxothioxanthene-3-carbonyl)piperidine-4-carboxylic acid?
1-(9,10,10-trioxothioxanthene-3-carbonyl)piperidine-4-carboxylic acid has a molecular weight of 399.42 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9,10,10-trioxothioxanthene-3-carbonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 119166682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).