4-amino-2-[(5-bromothiophene-3-carbonyl)amino]benzoic acid

C12H9BrN2O3S — CID 107959455

IUPAC4-amino-2-[(5-bromothiophene-3-carbonyl)amino]benzoic acid
SMILESNc1ccc(C(=O)O)c(NC(=O)c2csc(Br)c2)c1
InChIInChI=1S/C12H9BrN2O3S/c13-10-3-6(5-19-10)11(16)15-9-4-7(14)1-2-8(9)12(17)18/h1-5H,14H2,(H,15,16)(H,17,18)
InChIKeyYGNYTFNHHGJMPR-UHFFFAOYSA-N
MW341.19 g/mol
LogP3.04
Rot. Bonds3

About 4-amino-2-[(5-bromothiophene-3-carbonyl)amino]benzoic acid

4-amino-2-[(5-bromothiophene-3-carbonyl)amino]benzoic acid (PubChem CID 107959455) has the molecular formula C12H9BrN2O3S and a molecular weight of 341.19 g/mol. Its IUPAC name is 4-amino-2-[(5-bromothiophene-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-amino-2-[(5-bromothiophene-3-carbonyl)amino]benzoic acid
PubChem CID107959455
Molecular FormulaC12H9BrN2O3S
Molecular Weight341.19 g/mol
Exact Mass339.95
IUPAC Name4-amino-2-[(5-bromothiophene-3-carbonyl)amino]benzoic acid
SMILESNc1ccc(C(=O)O)c(NC(=O)c2csc(Br)c2)c1
InChIInChI=1S/C12H9BrN2O3S/c13-10-3-6(5-19-10)11(16)15-9-4-7(14)1-2-8(9)12(17)18/h1-5H,14H2,(H,15,16)(H,17,18)
InChIKeyYGNYTFNHHGJMPR-UHFFFAOYSA-N
XLogP3.04
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 53.04
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

2-[(5-bromothiophene-3-carbonyl)amino]-4-chlorobenzoic acid
CID 43354294
4-amino-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 63116302
4-amino-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid
CID 107727925
N-(6-amino-1,3-benzothiazol-2-yl)-5-bromothiophene-3-carboxamide
CID 107959275
N-(2-amino-5-chlorophenyl)-5-bromothiophene-3-carboxamide
CID 107959269
2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbenzoic acid
CID 43358342
4-amino-2-(1,3-thiazole-4-carbonylamino)benzoic acid
CID 63116149
4-amino-2-[(5-bromo-2-fluorobenzoyl)amino]benzoic acid
CID 63116124
N-(5-amino-2-bromophenyl)benzamide
CID 833748
5-amino-2-[(3,5-dibromobenzoyl)amino]benzoic acid
CID 107971032
(4-amino-2-methylphenyl)-(5-bromothiophen-3-yl)methanone
CID 107966500
5-bromo-N-(2-chloro-4-methylphenyl)thiophene-3-carboxamide
CID 43424548

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(5-bromothiophene-3-carbonyl)amino]benzoic acid?
The IUPAC name of 4-amino-2-[(5-bromothiophene-3-carbonyl)amino]benzoic acid (CID 107959455) is 4-amino-2-[(5-bromothiophene-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-amino-2-[(5-bromothiophene-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-amino-2-[(5-bromothiophene-3-carbonyl)amino]benzoic acid is Nc1ccc(C(=O)O)c(NC(=O)c2csc(Br)c2)c1.
What is the InChIKey of 4-amino-2-[(5-bromothiophene-3-carbonyl)amino]benzoic acid?
The InChIKey is YGNYTFNHHGJMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O3S/c13-10-3-6(5-19-10)11(16)15-9-4-7(14)1-2-8(9)12(17)18/h1-5H,14H2,(H,15,16)(H,17,18).
What are the key properties of 4-amino-2-[(5-bromothiophene-3-carbonyl)amino]benzoic acid?
4-amino-2-[(5-bromothiophene-3-carbonyl)amino]benzoic acid has a molecular weight of 341.19 g/mol, XLogP of 3.04, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(5-bromothiophene-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 107959455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).