5-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid

C13H11NO4S2 — CID 61405950

IUPAC5-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid
SMILESO=C(CSc1cccs1)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C13H11NO4S2/c15-8-3-4-10(9(6-8)13(17)18)14-11(16)7-20-12-2-1-5-19-12/h1-6,15H,7H2,(H,14,16)(H,17,18)
InChIKeyGJSRXJNWVTUOEP-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.88
Rot. Bonds5

About 5-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid

5-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid (PubChem CID 61405950) has the molecular formula C13H11NO4S2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 5-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid.

Molecular Properties

Compound Name5-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid
PubChem CID61405950
Molecular FormulaC13H11NO4S2
Molecular Weight309.37 g/mol
Exact Mass309.01
IUPAC Name5-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid
SMILESO=C(CSc1cccs1)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C13H11NO4S2/c15-8-3-4-10(9(6-8)13(17)18)14-11(16)7-20-12-2-1-5-19-12/h1-6,15H,7H2,(H,14,16)(H,17,18)
InChIKeyGJSRXJNWVTUOEP-UHFFFAOYSA-N
XLogP2.88
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid
CID 104832830
3-hydroxy-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid
CID 60826734
2-hydroxy-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid
CID 43358292
N-(2-methylphenyl)-2-thiophen-2-ylsulfanylacetamide
CID 30897344
5-hydroxy-2-[2-(thiophen-2-ylmethylidene)butanoylamino]benzoic acid
CID 4898445
2-[(2-tert-butylsulfanylacetyl)amino]-5-hydroxybenzoic acid
CID 61406288
N-(2-pyrrolidin-1-ylphenyl)-2-thiophen-2-ylsulfanylacetamide
CID 30898769
2-[3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]-5-hydroxybenzoic acid
CID 6237339
N-(4-bromophenyl)-2-thiophen-2-ylsulfanylacetamide
CID 3334524
5-fluoro-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoic acid
CID 43359635
5-hydroxy-2-[[2-(methylamino)acetyl]amino]benzoic acid
CID 61405958
5-hydroxy-2-(pent-4-enoylamino)benzoic acid
CID 55102905

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid?
The IUPAC name of 5-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid (CID 61405950) is 5-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid.
What is the SMILES notation for 5-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid?
The canonical SMILES for 5-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid is O=C(CSc1cccs1)Nc1ccc(O)cc1C(=O)O.
What is the InChIKey of 5-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid?
The InChIKey is GJSRXJNWVTUOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4S2/c15-8-3-4-10(9(6-8)13(17)18)14-11(16)7-20-12-2-1-5-19-12/h1-6,15H,7H2,(H,14,16)(H,17,18).
What are the key properties of 5-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid?
5-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid has a molecular weight of 309.37 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid is sourced from PubChem (CID 61405950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).