2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]benzoic acid

C29H23N3O7S2 — CID 11353795

IUPAC2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]benzoic acid
SMILESNS(=O)(=O)c1ccc(CCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1
InChIInChI=1S/C29H23N3O7S2/c30-41(37,38)20-6-1-16(2-7-20)11-12-31-29(40)32-17-3-8-21(24(13-17)28(35)36)27-22-9-4-18(33)14-25(22)39-26-15-19(34)5-10-23(26)27/h1-10,13-15,33H,11-12H2,(H,35,36)(H2,30,37,38)(H2,31,32,40)
InChIKeyZXJGFVGTIKDQMI-UHFFFAOYSA-N
MW589.65 g/mol
LogP4.15
Rot. Bonds7

About 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]benzoic acid

2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]benzoic acid (PubChem CID 11353795) has the molecular formula C29H23N3O7S2 and a molecular weight of 589.65 g/mol. Its IUPAC name is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]benzoic acid
PubChem CID11353795
Molecular FormulaC29H23N3O7S2
Molecular Weight589.65 g/mol
Exact Mass589.10
IUPAC Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]benzoic acid
SMILESNS(=O)(=O)c1ccc(CCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1
InChIInChI=1S/C29H23N3O7S2/c30-41(37,38)20-6-1-16(2-7-20)11-12-31-29(40)32-17-3-8-21(24(13-17)28(35)36)27-22-9-4-18(33)14-25(22)39-26-15-19(34)5-10-23(26)27/h1-10,13-15,33H,11-12H2,(H,35,36)(H2,30,37,38)(H2,31,32,40)
InChIKeyZXJGFVGTIKDQMI-UHFFFAOYSA-N
XLogP4.15
TPSA171.96 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.65
LogP ≤ 54.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]benzoic acid?
The IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]benzoic acid (CID 11353795) is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]benzoic acid.
What is the SMILES notation for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]benzoic acid?
The canonical SMILES for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]benzoic acid is NS(=O)(=O)c1ccc(CCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]benzoic acid?
The InChIKey is ZXJGFVGTIKDQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O7S2/c30-41(37,38)20-6-1-16(2-7-20)11-12-31-29(40)32-17-3-8-21(24(13-17)28(35)36)27-22-9-4-18(33)14-25(22)39-26-15-19(34)5-10-23(26)27/h1-10,13-15,33H,11-12H2,(H,35,36)(H2,30,37,38)(H2,31,32,40).
What are the key properties of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]benzoic acid?
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]benzoic acid has a molecular weight of 589.65 g/mol, XLogP of 4.15, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]benzoic acid is sourced from PubChem (CID 11353795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).