4,5-dibromo-N-(2-methyl-4-nitrophenyl)thiophene-2-carboxamide

C12H8Br2N2O3S — CID 19205255

IUPAC4,5-dibromo-N-(2-methyl-4-nitrophenyl)thiophene-2-carboxamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H8Br2N2O3S/c1-6-4-7(16(18)19)2-3-9(6)15-12(17)10-5-8(13)11(14)20-10/h2-5H,1H3,(H,15,17)
InChIKeyWIXVVYKWKLOKPP-UHFFFAOYSA-N
MW420.08 g/mol
LogP4.74
Rot. Bonds3

About 4,5-dibromo-N-(2-methyl-4-nitrophenyl)thiophene-2-carboxamide

4,5-dibromo-N-(2-methyl-4-nitrophenyl)thiophene-2-carboxamide (PubChem CID 19205255) has the molecular formula C12H8Br2N2O3S and a molecular weight of 420.08 g/mol. Its IUPAC name is 4,5-dibromo-N-(2-methyl-4-nitrophenyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-(2-methyl-4-nitrophenyl)thiophene-2-carboxamide
PubChem CID19205255
Molecular FormulaC12H8Br2N2O3S
Molecular Weight420.08 g/mol
Exact Mass417.86
IUPAC Name4,5-dibromo-N-(2-methyl-4-nitrophenyl)thiophene-2-carboxamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H8Br2N2O3S/c1-6-4-7(16(18)19)2-3-9(6)15-12(17)10-5-8(13)11(14)20-10/h2-5H,1H3,(H,15,17)
InChIKeyWIXVVYKWKLOKPP-UHFFFAOYSA-N
XLogP4.74
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.08
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4,5-dibromo-N-(2-methyl-4-nitrophenyl)thiophene-2-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

5-bromo-N-(2-cyano-4-nitrophenyl)-4-methylthiophene-2-carboxamide
CID 79987442
5-bromo-N-(2-hydroxy-5-nitrophenyl)-4-methylthiophene-2-carboxamide
CID 103894360
2-bromo-5-methyl-N-(2-methyl-4-nitrophenyl)benzamide
CID 81110110
4,5-dibromo-N-(4-methoxy-2-nitrophenyl)thiophene-2-carboxamide
CID 19205153
3-bromo-4-fluoro-N-(2-methyl-4-nitrophenyl)benzamide
CID 107951971
5-bromo-N-(4,5-dimethyl-2-nitrophenyl)-4-methylthiophene-2-carboxamide
CID 79987721
5-bromo-N-(4-bromo-2-nitrophenyl)-4-methylthiophene-2-carboxamide
CID 79986830
4,5-dibromo-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
CID 36558379
N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 43699406
2-amino-5-fluoro-N-(2-methyl-4-nitrophenyl)benzamide
CID 43708503
4,5-dibromo-N-(2-tert-butylphenyl)thiophene-2-carboxamide
CID 78906422
4,5-dibromo-N-(4-methyl-3-pyridinyl)thiophene-2-carboxamide
CID 78941963

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-(2-methyl-4-nitrophenyl)thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-(2-methyl-4-nitrophenyl)thiophene-2-carboxamide (CID 19205255) is 4,5-dibromo-N-(2-methyl-4-nitrophenyl)thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-(2-methyl-4-nitrophenyl)thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-(2-methyl-4-nitrophenyl)thiophene-2-carboxamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of 4,5-dibromo-N-(2-methyl-4-nitrophenyl)thiophene-2-carboxamide?
The InChIKey is WIXVVYKWKLOKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2N2O3S/c1-6-4-7(16(18)19)2-3-9(6)15-12(17)10-5-8(13)11(14)20-10/h2-5H,1H3,(H,15,17).
What are the key properties of 4,5-dibromo-N-(2-methyl-4-nitrophenyl)thiophene-2-carboxamide?
4,5-dibromo-N-(2-methyl-4-nitrophenyl)thiophene-2-carboxamide has a molecular weight of 420.08 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-(2-methyl-4-nitrophenyl)thiophene-2-carboxamide is sourced from PubChem (CID 19205255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).