[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate

C21H13ClN2O6S — CID 4993144

IUPAC[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C21H13ClN2O6S/c22-13-6-8-18(23-10-13)24-19(25)11-30-21(27)12-5-7-15-17(9-12)31(28,29)16-4-2-1-3-14(16)20(15)26/h1-10H,11H2,(H,23,24,25)
InChIKeyOGXUFPHTGBGKRC-UHFFFAOYSA-N
MW456.86 g/mol
LogP2.91
Rot. Bonds4

About [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate (PubChem CID 4993144) has the molecular formula C21H13ClN2O6S and a molecular weight of 456.86 g/mol. Its IUPAC name is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate.

Molecular Properties

Compound Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
PubChem CID4993144
Molecular FormulaC21H13ClN2O6S
Molecular Weight456.86 g/mol
Exact Mass456.02
IUPAC Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C21H13ClN2O6S/c22-13-6-8-18(23-10-13)24-19(25)11-30-21(27)12-5-7-15-17(9-12)31(28,29)16-4-2-1-3-14(16)20(15)26/h1-10H,11H2,(H,23,24,25)
InChIKeyOGXUFPHTGBGKRC-UHFFFAOYSA-N
XLogP2.91
TPSA119.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.86
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate with MolForge

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Related Compounds

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4854513
[2-(4-chlorophenyl)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2715298
[2-(4-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4854474
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4855818
[2-(3-fluoroanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4855820
[2-(4-tert-butylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2380704
(2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 16568626
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 2479152
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 23852805
[2-(4-chlorophenyl)-2-oxoethyl] 2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]benzoate
CID 2308596
[2-(4-butylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2419825
[2-oxo-2-(1-phenylethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 3452572

Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate (CID 4993144) is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate.
What is the SMILES notation for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The canonical SMILES for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate is O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1ccc(Cl)cn1.
What is the InChIKey of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The InChIKey is OGXUFPHTGBGKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN2O6S/c22-13-6-8-18(23-10-13)24-19(25)11-30-21(27)12-5-7-15-17(9-12)31(28,29)16-4-2-1-3-14(16)20(15)26/h1-10H,11H2,(H,23,24,25).
What are the key properties of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate has a molecular weight of 456.86 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate is sourced from PubChem (CID 4993144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).