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

C13H11BrN2O3S — CID 79981305

IUPAC3-amino-4-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)cc2N)sc1Br
InChIInChI=1S/C13H11BrN2O3S/c1-6-4-10(20-11(6)14)12(17)16-9-3-2-7(13(18)19)5-8(9)15/h2-5H,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyJAFRFEQYTFSGKX-UHFFFAOYSA-N
MW355.21 g/mol
LogP3.35
Rot. Bonds3

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

3-amino-4-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid (PubChem CID 79981305) has the molecular formula C13H11BrN2O3S and a molecular weight of 355.21 g/mol. Its IUPAC name is 3-amino-4-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid
PubChem CID79981305
Molecular FormulaC13H11BrN2O3S
Molecular Weight355.21 g/mol
Exact Mass353.97
IUPAC Name3-amino-4-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)cc2N)sc1Br
InChIInChI=1S/C13H11BrN2O3S/c1-6-4-10(20-11(6)14)12(17)16-9-3-2-7(13(18)19)5-8(9)15/h2-5H,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyJAFRFEQYTFSGKX-UHFFFAOYSA-N
XLogP3.35
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 53.35
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-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-3-fluorobenzoic acid
CID 79981534
N-[2-amino-4-(trifluoromethyl)phenyl]-5-bromo-4-methylthiophene-2-carboxamide
CID 79975104
N-(2-aminophenyl)-5-bromo-4-methylthiophene-2-carboxamide
CID 79976427
5-amino-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid
CID 79981158
3-[(4,5-dibromothiophene-2-carbonyl)amino]-4-methylbenzoic acid
CID 43239573
5-bromo-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid
CID 79981101
3-amino-4-[(3,4-dimethylbenzoyl)amino]benzoic acid
CID 63117351
2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-4-chlorobenzoic acid
CID 79981518
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-5-bromo-4-methylthiophene-2-carboxamide
CID 79975307
5-bromo-N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylthiophene-2-carboxamide
CID 107809904
N-(4-amino-3-bromophenyl)-5-bromo-4-methylthiophene-2-carboxamide
CID 82862298
5-bromo-N-(2-fluoro-4-sulfamoylphenyl)-4-methylthiophene-2-carboxamide
CID 79999807

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid?
The IUPAC name of 3-amino-4-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid (CID 79981305) is 3-amino-4-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-amino-4-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid is Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2N)sc1Br.
What is the InChIKey of 3-amino-4-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid?
The InChIKey is JAFRFEQYTFSGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3S/c1-6-4-10(20-11(6)14)12(17)16-9-3-2-7(13(18)19)5-8(9)15/h2-5H,15H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-amino-4-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid?
3-amino-4-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid has a molecular weight of 355.21 g/mol, XLogP of 3.35, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 79981305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).