[2-oxo-2-(1-phenylethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate

C24H19NO6S — CID 3452572

IUPAC[2-oxo-2-(1-phenylethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCC(NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1ccccc1
InChIInChI=1S/C24H19NO6S/c1-15(16-7-3-2-4-8-16)25-22(26)14-31-24(28)17-11-12-19-21(13-17)32(29,30)20-10-6-5-9-18(20)23(19)27/h2-13,15H,14H2,1H3,(H,25,26)
InChIKeyQYGZOUYOZHGSIJ-UHFFFAOYSA-N
MW449.48 g/mol
LogP3.10
Rot. Bonds5

About [2-oxo-2-(1-phenylethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate

[2-oxo-2-(1-phenylethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate (PubChem CID 3452572) has the molecular formula C24H19NO6S and a molecular weight of 449.48 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate
PubChem CID3452572
Molecular FormulaC24H19NO6S
Molecular Weight449.48 g/mol
Exact Mass449.09
IUPAC Name[2-oxo-2-(1-phenylethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCC(NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1ccccc1
InChIInChI=1S/C24H19NO6S/c1-15(16-7-3-2-4-8-16)25-22(26)14-31-24(28)17-11-12-19-21(13-17)32(29,30)20-10-6-5-9-18(20)23(19)27/h2-13,15H,14H2,1H3,(H,25,26)
InChIKeyQYGZOUYOZHGSIJ-UHFFFAOYSA-N
XLogP3.10
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(1-phenylethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate with MolForge

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Related Compounds

(2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 16568626
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 9-oxofluorene-2-carboxylate
CID 55505330
[2-(4-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4854474
[2-(4-tert-butylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2380704
[2-(3-fluoroanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4855820
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4855818
[2-(4-butylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2419825
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2600062
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate
CID 2625805
[2-(4-chlorophenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2715298
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4993144
(4-methoxycarbonylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate
CID 2443251

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate (CID 3452572) is [2-oxo-2-(1-phenylethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(1-phenylethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The canonical SMILES for [2-oxo-2-(1-phenylethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate is CC(NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1ccccc1.
What is the InChIKey of [2-oxo-2-(1-phenylethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The InChIKey is QYGZOUYOZHGSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO6S/c1-15(16-7-3-2-4-8-16)25-22(26)14-31-24(28)17-11-12-19-21(13-17)32(29,30)20-10-6-5-9-18(20)23(19)27/h2-13,15H,14H2,1H3,(H,25,26).
What are the key properties of [2-oxo-2-(1-phenylethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
[2-oxo-2-(1-phenylethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate has a molecular weight of 449.48 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-phenylethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate is sourced from PubChem (CID 3452572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).