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

C13H12N2O3S — CID 63117130

IUPAC3-amino-4-[(2-thiophen-3-ylacetyl)amino]benzoic acid
SMILESNc1cc(C(=O)O)ccc1NC(=O)Cc1ccsc1
InChIInChI=1S/C13H12N2O3S/c14-10-6-9(13(17)18)1-2-11(10)15-12(16)5-8-3-4-19-7-8/h1-4,6-7H,5,14H2,(H,15,16)(H,17,18)
InChIKeyQJDWWBZLUMGZEZ-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.21
Rot. Bonds4

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

3-amino-4-[(2-thiophen-3-ylacetyl)amino]benzoic acid (PubChem CID 63117130) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 3-amino-4-[(2-thiophen-3-ylacetyl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[(2-thiophen-3-ylacetyl)amino]benzoic acid
PubChem CID63117130
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name3-amino-4-[(2-thiophen-3-ylacetyl)amino]benzoic acid
SMILESNc1cc(C(=O)O)ccc1NC(=O)Cc1ccsc1
InChIInChI=1S/C13H12N2O3S/c14-10-6-9(13(17)18)1-2-11(10)15-12(16)5-8-3-4-19-7-8/h1-4,6-7H,5,14H2,(H,15,16)(H,17,18)
InChIKeyQJDWWBZLUMGZEZ-UHFFFAOYSA-N
XLogP2.21
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-[(2-thiophen-3-ylacetyl)amino]benzoic acid
CID 107812320
3-amino-4-[[2-(2-hydroxyphenyl)acetyl]amino]benzoic acid
CID 80744121
3-[(2-thiophen-3-ylacetyl)amino]benzoic acid
CID 28778986
N-(2-amino-4,5-dimethoxyphenyl)-2-thiophen-3-ylacetamide
CID 43549128
3-amino-4-[[2-(2-chlorophenyl)acetyl]amino]benzoic acid
CID 63117383
N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-thiophen-3-ylacetamide
CID 107809971
N-(2-amino-6-fluorophenyl)-2-thiophen-3-ylacetamide
CID 81314024
N-(4-amino-3-chlorophenyl)-2-thiophen-3-ylacetamide
CID 82862101
3-amino-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid
CID 103205666
3-[(2-thiophen-3-ylacetyl)amino]pyridine-2-carboxylic acid
CID 104739616
3-fluoro-4-[(2-phenylacetyl)amino]benzoic acid
CID 63190262
N-(2-ethylphenyl)-2-thiophen-3-ylacetamide
CID 7750935

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2-thiophen-3-ylacetyl)amino]benzoic acid?
The IUPAC name of 3-amino-4-[(2-thiophen-3-ylacetyl)amino]benzoic acid (CID 63117130) is 3-amino-4-[(2-thiophen-3-ylacetyl)amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[(2-thiophen-3-ylacetyl)amino]benzoic acid?
The canonical SMILES for 3-amino-4-[(2-thiophen-3-ylacetyl)amino]benzoic acid is Nc1cc(C(=O)O)ccc1NC(=O)Cc1ccsc1.
What is the InChIKey of 3-amino-4-[(2-thiophen-3-ylacetyl)amino]benzoic acid?
The InChIKey is QJDWWBZLUMGZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c14-10-6-9(13(17)18)1-2-11(10)15-12(16)5-8-3-4-19-7-8/h1-4,6-7H,5,14H2,(H,15,16)(H,17,18).
What are the key properties of 3-amino-4-[(2-thiophen-3-ylacetyl)amino]benzoic acid?
3-amino-4-[(2-thiophen-3-ylacetyl)amino]benzoic acid has a molecular weight of 276.32 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2-thiophen-3-ylacetyl)amino]benzoic acid is sourced from PubChem (CID 63117130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).