3-hydroxy-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid

C13H11NO4S2 — CID 60826734

IUPAC3-hydroxy-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid
SMILESO=C(CSc1cccs1)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C13H11NO4S2/c15-10-6-8(13(17)18)3-4-9(10)14-11(16)7-20-12-2-1-5-19-12/h1-6,15H,7H2,(H,14,16)(H,17,18)
InChIKeyFLQDLGFLIHXEBV-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.88
Rot. Bonds5

About 3-hydroxy-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid

3-hydroxy-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid (PubChem CID 60826734) has the molecular formula C13H11NO4S2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-hydroxy-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid
PubChem CID60826734
Molecular FormulaC13H11NO4S2
Molecular Weight309.37 g/mol
Exact Mass309.01
IUPAC Name3-hydroxy-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid
SMILESO=C(CSc1cccs1)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C13H11NO4S2/c15-10-6-8(13(17)18)3-4-9(10)14-11(16)7-20-12-2-1-5-19-12/h1-6,15H,7H2,(H,14,16)(H,17,18)
InChIKeyFLQDLGFLIHXEBV-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': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid
CID 61405950
2-hydroxy-3-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid
CID 104832830
3-hydroxy-4-[(2-methylsulfanylacetyl)amino]benzoic acid
CID 60826514
2-hydroxy-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid
CID 43358292
N-(2-pyrrolidin-1-ylphenyl)-2-thiophen-2-ylsulfanylacetamide
CID 30898769
N-(2-methylphenyl)-2-thiophen-2-ylsulfanylacetamide
CID 30897344
3-hydroxy-4-(3-phenylpropanoylamino)benzoic acid
CID 60826360
N-(4-bromophenyl)-2-thiophen-2-ylsulfanylacetamide
CID 3334524
3-hydroxy-4-[(2-methoxyacetyl)amino]benzoic acid
CID 61277367
(2S)-2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid
CID 61131354
4-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid
CID 61244401
N-(4-ethylphenyl)-2-thiophen-2-ylsulfanylacetamide
CID 23803925

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid?
The IUPAC name of 3-hydroxy-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid (CID 60826734) is 3-hydroxy-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid.
What is the SMILES notation for 3-hydroxy-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid?
The canonical SMILES for 3-hydroxy-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid is O=C(CSc1cccs1)Nc1ccc(C(=O)O)cc1O.
What is the InChIKey of 3-hydroxy-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid?
The InChIKey is FLQDLGFLIHXEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4S2/c15-10-6-8(13(17)18)3-4-9(10)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 3-hydroxy-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid?
3-hydroxy-4-[(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 3-hydroxy-4-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid is sourced from PubChem (CID 60826734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).