2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid

C13H13BrN2O2S — CID 106039782

IUPAC2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
SMILESNc1cc(NCCc2ccc(Br)s2)ccc1C(=O)O
InChIInChI=1S/C13H13BrN2O2S/c14-12-4-2-9(19-12)5-6-16-8-1-3-10(13(17)18)11(15)7-8/h1-4,7,16H,5-6,15H2,(H,17,18)
InChIKeyFOWQPNWNJASFSR-UHFFFAOYSA-N
MW341.23 g/mol
LogP3.45
Rot. Bonds5

About 2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid

2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid (PubChem CID 106039782) has the molecular formula C13H13BrN2O2S and a molecular weight of 341.23 g/mol. Its IUPAC name is 2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
PubChem CID106039782
Molecular FormulaC13H13BrN2O2S
Molecular Weight341.23 g/mol
Exact Mass339.99
IUPAC Name2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
SMILESNc1cc(NCCc2ccc(Br)s2)ccc1C(=O)O
InChIInChI=1S/C13H13BrN2O2S/c14-12-4-2-9(19-12)5-6-16-8-1-3-10(13(17)18)11(15)7-8/h1-4,7,16H,5-6,15H2,(H,17,18)
InChIKeyFOWQPNWNJASFSR-UHFFFAOYSA-N
XLogP3.45
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 53.45
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

1-[2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]phenyl]ethanone
CID 106037639
4-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
CID 106039749
3-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
CID 114139652
2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile
CID 106037302
2-amino-4-(2-hydroxyethylamino)benzoic acid
CID 175322504
3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
CID 114139657
2,4-diamino-N-[2-(5-bromothiophen-2-yl)ethyl]benzamide
CID 106033536
2-amino-4-[(3-amino-3-oxopropyl)amino]benzoic acid
CID 104500261
5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 114139340
2-amino-4-(benzylamino)benzoic acid
CID 104500082
1-[2-amino-5-[(5-bromothiophen-2-yl)methylamino]phenyl]ethanone
CID 113433041
2-amino-4-(2-ethoxyethylamino)benzoic acid
CID 104500034

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid?
The IUPAC name of 2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid (CID 106039782) is 2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid.
What is the SMILES notation for 2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid?
The canonical SMILES for 2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid is Nc1cc(NCCc2ccc(Br)s2)ccc1C(=O)O.
What is the InChIKey of 2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid?
The InChIKey is FOWQPNWNJASFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S/c14-12-4-2-9(19-12)5-6-16-8-1-3-10(13(17)18)11(15)7-8/h1-4,7,16H,5-6,15H2,(H,17,18).
What are the key properties of 2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid?
2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid has a molecular weight of 341.23 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid is sourced from PubChem (CID 106039782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).