2-hydroxy-5-[[2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid

C23H20N2O6S — CID 22782785

IUPAC2-hydroxy-5-[[2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
SMILESO=C(COc1ccccc1)Nc1ccc(SCC(=O)Nc2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C23H20N2O6S/c26-20-11-8-16(12-19(20)23(29)30)25-22(28)14-32-18-9-6-15(7-10-18)24-21(27)13-31-17-4-2-1-3-5-17/h1-12,26H,13-14H2,(H,24,27)(H,25,28)(H,29,30)
InChIKeyJAWYRPOSFVWPMV-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.84
Rot. Bonds9

About 2-hydroxy-5-[[2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid

2-hydroxy-5-[[2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid (PubChem CID 22782785) has the molecular formula C23H20N2O6S and a molecular weight of 452.49 g/mol. Its IUPAC name is 2-hydroxy-5-[[2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[[2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
PubChem CID22782785
Molecular FormulaC23H20N2O6S
Molecular Weight452.49 g/mol
Exact Mass452.10
IUPAC Name2-hydroxy-5-[[2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
SMILESO=C(COc1ccccc1)Nc1ccc(SCC(=O)Nc2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C23H20N2O6S/c26-20-11-8-16(12-19(20)23(29)30)25-22(28)14-32-18-9-6-15(7-10-18)24-21(27)13-31-17-4-2-1-3-5-17/h1-12,26H,13-14H2,(H,24,27)(H,25,28)(H,29,30)
InChIKeyJAWYRPOSFVWPMV-UHFFFAOYSA-N
XLogP3.84
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide
CID 22778580
N-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide
CID 19630696
N-[4-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylphenyl]-2-phenoxyacetamide
CID 23096407
N-[4-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide
CID 19631701
N-(3-fluoro-4-hydroxyphenyl)-2-phenoxyacetamide
CID 64780486
N-[4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide
CID 22781306
2-hydroxy-5-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 23096290
N-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide
CID 18905619
2-iodo-5-[(2-naphthalen-2-yloxyacetyl)amino]benzoic acid
CID 2193275
N-[3-(2-amino-2-oxoethyl)sulfanylphenyl]-2-phenoxyacetamide
CID 19318404
N-(3-hydroxy-4-methylphenyl)-2-phenoxyacetamide
CID 837184
N-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide
CID 18905634

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[[2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[[2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid (CID 22782785) is 2-hydroxy-5-[[2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[[2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[[2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid is O=C(COc1ccccc1)Nc1ccc(SCC(=O)Nc2ccc(O)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-hydroxy-5-[[2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid?
The InChIKey is JAWYRPOSFVWPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O6S/c26-20-11-8-16(12-19(20)23(29)30)25-22(28)14-32-18-9-6-15(7-10-18)24-21(27)13-31-17-4-2-1-3-5-17/h1-12,26H,13-14H2,(H,24,27)(H,25,28)(H,29,30).
What are the key properties of 2-hydroxy-5-[[2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid?
2-hydroxy-5-[[2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid has a molecular weight of 452.49 g/mol, XLogP of 3.84, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[[2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 22782785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).