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

C34H26N4O9S3 — CID 11216333

IUPAC2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[4-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]carbamothioylamino]benzoic acid
SMILESNS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(NC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C34H26N4O9S3/c35-49(43,44)24-8-1-19(2-9-24)18-36-50(45,46)25-10-3-20(4-11-25)37-34(48)38-21-5-12-26(29(15-21)33(41)42)32-27-13-6-22(39)16-30(27)47-31-17-23(40)7-14-28(31)32/h1-17,36,39H,18H2,(H,41,42)(H2,35,43,44)(H2,37,38,48)
InChIKeyXQXLDTMLIZQSJA-UHFFFAOYSA-N
MW730.80 g/mol
LogP4.90
Rot. Bonds9

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

2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[4-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]carbamothioylamino]benzoic acid (PubChem CID 11216333) has the molecular formula C34H26N4O9S3 and a molecular weight of 730.80 g/mol. Its IUPAC name is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[4-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[4-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]carbamothioylamino]benzoic acid
PubChem CID11216333
Molecular FormulaC34H26N4O9S3
Molecular Weight730.80 g/mol
Exact Mass730.09
IUPAC Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[4-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]carbamothioylamino]benzoic acid
SMILESNS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(NC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C34H26N4O9S3/c35-49(43,44)24-8-1-19(2-9-24)18-36-50(45,46)25-10-3-20(4-11-25)37-34(48)38-21-5-12-26(29(15-21)33(41)42)32-27-13-6-22(39)16-30(27)47-31-17-23(40)7-14-28(31)32/h1-17,36,39H,18H2,(H,41,42)(H2,35,43,44)(H2,37,38,48)
InChIKeyXQXLDTMLIZQSJA-UHFFFAOYSA-N
XLogP4.90
TPSA218.13 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.80
LogP ≤ 54.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[4-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]carbamothioylamino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(4-sulfamoylphenyl)methylcarbamothioylamino]benzoic acid
CID 11467281
5-[(4-dihydroxyarsanylphenyl)carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 140666457
5-(6-aminohexylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 162778741
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
9-[4-(aminocarbamothioylamino)-2-carboxyphenyl]-6-oxoxanthen-3-olate
CID 71774705
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(4-oxopentan-2-ylcarbamothioylamino)benzoic acid
CID 90143795
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-(methylamino)-6-oxohexyl]carbamothioylamino]benzoic acid
CID 20719175
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(5-methyl-4-oxohexan-2-yl)carbamothioylamino]benzoic acid
CID 90141874
5-(ethanethioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;fluoro-methyl-tritio-λ3-iodane
CID 159137947
5-hydrazinyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;pentane
CID 143839124

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[4-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]carbamothioylamino]benzoic acid?
The IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[4-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]carbamothioylamino]benzoic acid (CID 11216333) is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[4-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[4-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[4-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]carbamothioylamino]benzoic acid is NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(NC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)cc1.
What is the InChIKey of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[4-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]carbamothioylamino]benzoic acid?
The InChIKey is XQXLDTMLIZQSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N4O9S3/c35-49(43,44)24-8-1-19(2-9-24)18-36-50(45,46)25-10-3-20(4-11-25)37-34(48)38-21-5-12-26(29(15-21)33(41)42)32-27-13-6-22(39)16-30(27)47-31-17-23(40)7-14-28(31)32/h1-17,36,39H,18H2,(H,41,42)(H2,35,43,44)(H2,37,38,48).
What are the key properties of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[4-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]carbamothioylamino]benzoic acid?
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[4-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]carbamothioylamino]benzoic acid has a molecular weight of 730.80 g/mol, XLogP of 4.90, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[4-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 11216333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).