4-[[3-[(4-acetamidophenyl)sulfanylamino]quinoxalin-2-yl]amino]-2-hydroxybenzoic acid

C23H19N5O4S — CID 145495805

IUPAC4-[[3-[(4-acetamidophenyl)sulfanylamino]quinoxalin-2-yl]amino]-2-hydroxybenzoic acid
SMILESCC(=O)Nc1ccc(SNc2nc3ccccc3nc2Nc2ccc(C(=O)O)c(O)c2)cc1
InChIInChI=1S/C23H19N5O4S/c1-13(29)24-14-6-9-16(10-7-14)33-28-22-21(26-18-4-2-3-5-19(18)27-22)25-15-8-11-17(23(31)32)20(30)12-15/h2-12,30H,1H3,(H,24,29)(H,25,26)(H,27,28)(H,31,32)
InChIKeyXHPRRMYTKDECNU-UHFFFAOYSA-N
MW461.50 g/mol
LogP4.85
Rot. Bonds7

About 4-[[3-[(4-acetamidophenyl)sulfanylamino]quinoxalin-2-yl]amino]-2-hydroxybenzoic acid

4-[[3-[(4-acetamidophenyl)sulfanylamino]quinoxalin-2-yl]amino]-2-hydroxybenzoic acid (PubChem CID 145495805) has the molecular formula C23H19N5O4S and a molecular weight of 461.50 g/mol. Its IUPAC name is 4-[[3-[(4-acetamidophenyl)sulfanylamino]quinoxalin-2-yl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[3-[(4-acetamidophenyl)sulfanylamino]quinoxalin-2-yl]amino]-2-hydroxybenzoic acid
PubChem CID145495805
Molecular FormulaC23H19N5O4S
Molecular Weight461.50 g/mol
Exact Mass461.12
IUPAC Name4-[[3-[(4-acetamidophenyl)sulfanylamino]quinoxalin-2-yl]amino]-2-hydroxybenzoic acid
SMILESCC(=O)Nc1ccc(SNc2nc3ccccc3nc2Nc2ccc(C(=O)O)c(O)c2)cc1
InChIInChI=1S/C23H19N5O4S/c1-13(29)24-14-6-9-16(10-7-14)33-28-22-21(26-18-4-2-3-5-19(18)27-22)25-15-8-11-17(23(31)32)20(30)12-15/h2-12,30H,1H3,(H,24,29)(H,25,26)(H,27,28)(H,31,32)
InChIKeyXHPRRMYTKDECNU-UHFFFAOYSA-N
XLogP4.85
TPSA136.47 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 54.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[3-[(4-acetamidophenyl)sulfanylamino]quinoxalin-2-yl]amino]-2-hydroxybenzoic acid with MolForge

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Related Compounds

[3-[[3-(4-carboxy-3-hydroxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]-methylazanium
CID 145495822
2-N-(4-anilinophenyl)-3-N-phenylsulfanylquinoxaline-2,3-diamine
CID 143442867
4-[[3-[(4-bromophenyl)sulfanylamino]quinoxalin-2-yl]amino]phenol
CID 143442942
3-N-(4-bromophenyl)sulfanyl-2-N-naphthalen-2-ylquinoxaline-2,3-diamine
CID 143442928
4-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-2-hydroxybenzoic acid
CID 1092447
4-[[3-[(4-chlorophenyl)sulfanylamino]quinoxalin-2-yl]amino]benzaldehyde
CID 145495864
calcium 4-benzamido-2-hydroxybenzoic acid
CID 54607902
4-benzamidosalicylic acid, calcium salt
CID 126959845
N-(4-benzoyl-3-hydroxyphenyl)acetamide
CID 611295
2-hydroxy-4-(phenylcarbamothioylamino)benzoic acid
CID 670881
calcium;4-benzamido-2-hydroxybenzoic acid;hydride
CID 173372748
4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-hydroxybenzoic acid
CID 175088240

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-acetamidophenyl)sulfanylamino]quinoxalin-2-yl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[[3-[(4-acetamidophenyl)sulfanylamino]quinoxalin-2-yl]amino]-2-hydroxybenzoic acid (CID 145495805) is 4-[[3-[(4-acetamidophenyl)sulfanylamino]quinoxalin-2-yl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[[3-[(4-acetamidophenyl)sulfanylamino]quinoxalin-2-yl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[3-[(4-acetamidophenyl)sulfanylamino]quinoxalin-2-yl]amino]-2-hydroxybenzoic acid is CC(=O)Nc1ccc(SNc2nc3ccccc3nc2Nc2ccc(C(=O)O)c(O)c2)cc1.
What is the InChIKey of 4-[[3-[(4-acetamidophenyl)sulfanylamino]quinoxalin-2-yl]amino]-2-hydroxybenzoic acid?
The InChIKey is XHPRRMYTKDECNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O4S/c1-13(29)24-14-6-9-16(10-7-14)33-28-22-21(26-18-4-2-3-5-19(18)27-22)25-15-8-11-17(23(31)32)20(30)12-15/h2-12,30H,1H3,(H,24,29)(H,25,26)(H,27,28)(H,31,32).
What are the key properties of 4-[[3-[(4-acetamidophenyl)sulfanylamino]quinoxalin-2-yl]amino]-2-hydroxybenzoic acid?
4-[[3-[(4-acetamidophenyl)sulfanylamino]quinoxalin-2-yl]amino]-2-hydroxybenzoic acid has a molecular weight of 461.50 g/mol, XLogP of 4.85, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-acetamidophenyl)sulfanylamino]quinoxalin-2-yl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 145495805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).