2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(4-oxopentan-2-ylcarbamothioylamino)benzoic acid

C26H22N2O6S — CID 90143795

IUPAC2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(4-oxopentan-2-ylcarbamothioylamino)benzoic acid
SMILESCC(=O)CC(C)NC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C26H22N2O6S/c1-13(9-14(2)29)27-26(35)28-15-3-6-18(21(10-15)25(32)33)24-19-7-4-16(30)11-22(19)34-23-12-17(31)5-8-20(23)24/h3-8,10-13,30H,9H2,1-2H3,(H,32,33)(H2,27,28,35)
InChIKeySJRGITVYUDXYGH-UHFFFAOYSA-N
MW490.54 g/mol
LogP4.62
Rot. Bonds6

About 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(4-oxopentan-2-ylcarbamothioylamino)benzoic acid

2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(4-oxopentan-2-ylcarbamothioylamino)benzoic acid (PubChem CID 90143795) has the molecular formula C26H22N2O6S and a molecular weight of 490.54 g/mol. Its IUPAC name is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(4-oxopentan-2-ylcarbamothioylamino)benzoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(4-oxopentan-2-ylcarbamothioylamino)benzoic acid
PubChem CID90143795
Molecular FormulaC26H22N2O6S
Molecular Weight490.54 g/mol
Exact Mass490.12
IUPAC Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(4-oxopentan-2-ylcarbamothioylamino)benzoic acid
SMILESCC(=O)CC(C)NC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C26H22N2O6S/c1-13(9-14(2)29)27-26(35)28-15-3-6-18(21(10-15)25(32)33)24-19-7-4-16(30)11-22(19)34-23-12-17(31)5-8-20(23)24/h3-8,10-13,30H,9H2,1-2H3,(H,32,33)(H2,27,28,35)
InChIKeySJRGITVYUDXYGH-UHFFFAOYSA-N
XLogP4.62
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(5-methyl-4-oxohexan-2-yl)carbamothioylamino]benzoic acid
CID 90141874
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(3-methylbutylcarbamothioylamino)benzoic acid
CID 88890510
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(3-methylbutoxymethylcarbamothioylamino)benzoic acid
CID 170197478
5-[(4-dihydroxyarsanylphenyl)carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 140666457
5-(ethanethioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;fluoro-methyl-tritio-λ3-iodane
CID 159137947
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid
CID 4293820
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamothioylamino]benzoic acid
CID 89333437
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamothioylamino]benzoic acid
CID 89049917
5-(6-aminohexylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 162778741
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-(methylamino)-6-oxohexyl]carbamothioylamino]benzoic acid
CID 20719175
5-[(2-chloroacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;methane
CID 143854626
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(4-sulfamoylphenyl)methylcarbamothioylamino]benzoic acid
CID 11467281

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(4-oxopentan-2-ylcarbamothioylamino)benzoic acid?
The IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(4-oxopentan-2-ylcarbamothioylamino)benzoic acid (CID 90143795) is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(4-oxopentan-2-ylcarbamothioylamino)benzoic acid.
What is the SMILES notation for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(4-oxopentan-2-ylcarbamothioylamino)benzoic acid?
The canonical SMILES for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(4-oxopentan-2-ylcarbamothioylamino)benzoic acid is CC(=O)CC(C)NC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.
What is the InChIKey of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(4-oxopentan-2-ylcarbamothioylamino)benzoic acid?
The InChIKey is SJRGITVYUDXYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O6S/c1-13(9-14(2)29)27-26(35)28-15-3-6-18(21(10-15)25(32)33)24-19-7-4-16(30)11-22(19)34-23-12-17(31)5-8-20(23)24/h3-8,10-13,30H,9H2,1-2H3,(H,32,33)(H2,27,28,35).
What are the key properties of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(4-oxopentan-2-ylcarbamothioylamino)benzoic acid?
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(4-oxopentan-2-ylcarbamothioylamino)benzoic acid has a molecular weight of 490.54 g/mol, XLogP of 4.62, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(4-oxopentan-2-ylcarbamothioylamino)benzoic acid is sourced from PubChem (CID 90143795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).