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

C13H11NO4S2 — CID 104832830

IUPAC2-hydroxy-3-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid
SMILESO=C(CSc1cccs1)Nc1cccc(C(=O)O)c1O
InChIInChI=1S/C13H11NO4S2/c15-10(7-20-11-5-2-6-19-11)14-9-4-1-3-8(12(9)16)13(17)18/h1-6,16H,7H2,(H,14,15)(H,17,18)
InChIKeyUKFZEVQMFNPWMD-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.88
Rot. Bonds5

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

2-hydroxy-3-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid (PubChem CID 104832830) has the molecular formula C13H11NO4S2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-hydroxy-3-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid
PubChem CID104832830
Molecular FormulaC13H11NO4S2
Molecular Weight309.37 g/mol
Exact Mass309.01
IUPAC Name2-hydroxy-3-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid
SMILESO=C(CSc1cccs1)Nc1cccc(C(=O)O)c1O
InChIInChI=1S/C13H11NO4S2/c15-10(7-20-11-5-2-6-19-11)14-9-4-1-3-8(12(9)16)13(17)18/h1-6,16H,7H2,(H,14,15)(H,17,18)
InChIKeyUKFZEVQMFNPWMD-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
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
N-(2-pyrrolidin-1-ylphenyl)-2-thiophen-2-ylsulfanylacetamide
CID 30898769
N-(4-bromophenyl)-2-thiophen-2-ylsulfanylacetamide
CID 3334524
(2S)-2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid
CID 61131354
N-(4-ethylphenyl)-2-thiophen-2-ylsulfanylacetamide
CID 23803925
3-(3-ethylsulfanylpropanoylamino)-2-hydroxybenzoic acid
CID 151909186
2-phenyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]acetic acid
CID 43358392
2-hydroxy-3-[[2-(methylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 113458472
2-hydroxy-3-(nonanoylamino)benzoic acid
CID 104832987

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid?
The IUPAC name of 2-hydroxy-3-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid (CID 104832830) is 2-hydroxy-3-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-3-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid?
The canonical SMILES for 2-hydroxy-3-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid is O=C(CSc1cccs1)Nc1cccc(C(=O)O)c1O.
What is the InChIKey of 2-hydroxy-3-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid?
The InChIKey is UKFZEVQMFNPWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4S2/c15-10(7-20-11-5-2-6-19-11)14-9-4-1-3-8(12(9)16)13(17)18/h1-6,16H,7H2,(H,14,15)(H,17,18).
What are the key properties of 2-hydroxy-3-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid?
2-hydroxy-3-[(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 2-hydroxy-3-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid is sourced from PubChem (CID 104832830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).