N-(5-amino-2-bromo-4-methylphenyl)-2,5-dibromothiophene-3-carboxamide

C12H9Br3N2OS — CID 107959542

IUPACN-(5-amino-2-bromo-4-methylphenyl)-2,5-dibromothiophene-3-carboxamide
SMILESCc1cc(Br)c(NC(=O)c2cc(Br)sc2Br)cc1N
InChIInChI=1S/C12H9Br3N2OS/c1-5-2-7(13)9(4-8(5)16)17-12(18)6-3-10(14)19-11(6)15/h2-4H,16H2,1H3,(H,17,18)
InChIKeyPCSLEJQKYUDWSV-UHFFFAOYSA-N
MW469.00 g/mol
LogP5.18
Rot. Bonds2

About N-(5-amino-2-bromo-4-methylphenyl)-2,5-dibromothiophene-3-carboxamide

N-(5-amino-2-bromo-4-methylphenyl)-2,5-dibromothiophene-3-carboxamide (PubChem CID 107959542) has the molecular formula C12H9Br3N2OS and a molecular weight of 469.00 g/mol. Its IUPAC name is N-(5-amino-2-bromo-4-methylphenyl)-2,5-dibromothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(5-amino-2-bromo-4-methylphenyl)-2,5-dibromothiophene-3-carboxamide
PubChem CID107959542
Molecular FormulaC12H9Br3N2OS
Molecular Weight469.00 g/mol
Exact Mass465.80
IUPAC NameN-(5-amino-2-bromo-4-methylphenyl)-2,5-dibromothiophene-3-carboxamide
SMILESCc1cc(Br)c(NC(=O)c2cc(Br)sc2Br)cc1N
InChIInChI=1S/C12H9Br3N2OS/c1-5-2-7(13)9(4-8(5)16)17-12(18)6-3-10(14)19-11(6)15/h2-4H,16H2,1H3,(H,17,18)
InChIKeyPCSLEJQKYUDWSV-UHFFFAOYSA-N
XLogP5.18
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.00
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(5-amino-2-bromo-4-methylphenyl)-2,5-dibromothiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-amino-2,6-dimethylphenyl)-2,5-dibromothiophene-3-carboxamide
CID 107959498
2,5-dibromo-N-(2-methyl-4-sulfamoylphenyl)thiophene-3-carboxamide
CID 107965297
2,5-dibromo-N-(2,6-dibromo-4-methylphenyl)thiophene-3-carboxamide
CID 114021285
N-(5-amino-2-bromo-4-methylphenyl)-2-chloro-5-hydroxybenzamide
CID 106500146
N-(5-amino-2-bromo-4-methylphenyl)-2-fluoro-4-methylbenzamide
CID 104814325
2,5-dibromo-N-(2-hydroxy-4-methylphenyl)thiophene-3-carboxamide
CID 103674569
N-(2-acetylphenyl)-2,5-dibromothiophene-3-carboxamide
CID 113237224
N-(5-amino-2-bromo-4-methylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 113456224
N-(5-amino-2-bromo-4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 104814470
2,5-dibromo-N-(4,6-dimethylpyrimidin-2-yl)thiophene-3-carboxamide
CID 107962014
N-(5-amino-2-bromo-4-methylphenyl)-3-hydroxy-4-methylbenzamide
CID 104814446
N-(5-amino-2-bromo-4-methylphenyl)-3-bromobenzamide
CID 104814581

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-bromo-4-methylphenyl)-2,5-dibromothiophene-3-carboxamide?
The IUPAC name of N-(5-amino-2-bromo-4-methylphenyl)-2,5-dibromothiophene-3-carboxamide (CID 107959542) is N-(5-amino-2-bromo-4-methylphenyl)-2,5-dibromothiophene-3-carboxamide.
What is the SMILES notation for N-(5-amino-2-bromo-4-methylphenyl)-2,5-dibromothiophene-3-carboxamide?
The canonical SMILES for N-(5-amino-2-bromo-4-methylphenyl)-2,5-dibromothiophene-3-carboxamide is Cc1cc(Br)c(NC(=O)c2cc(Br)sc2Br)cc1N.
What is the InChIKey of N-(5-amino-2-bromo-4-methylphenyl)-2,5-dibromothiophene-3-carboxamide?
The InChIKey is PCSLEJQKYUDWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br3N2OS/c1-5-2-7(13)9(4-8(5)16)17-12(18)6-3-10(14)19-11(6)15/h2-4H,16H2,1H3,(H,17,18).
What are the key properties of N-(5-amino-2-bromo-4-methylphenyl)-2,5-dibromothiophene-3-carboxamide?
N-(5-amino-2-bromo-4-methylphenyl)-2,5-dibromothiophene-3-carboxamide has a molecular weight of 469.00 g/mol, XLogP of 5.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-bromo-4-methylphenyl)-2,5-dibromothiophene-3-carboxamide is sourced from PubChem (CID 107959542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).