N-(4-bromo-2-hydroxyphenyl)-4,5-dimethylthiophene-2-carboxamide

C13H12BrNO2S — CID 86983600

IUPACN-(4-bromo-2-hydroxyphenyl)-4,5-dimethylthiophene-2-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(Br)cc2O)sc1C
InChIInChI=1S/C13H12BrNO2S/c1-7-5-12(18-8(7)2)13(17)15-10-4-3-9(14)6-11(10)16/h3-6,16H,1-2H3,(H,15,17)
InChIKeyIDTJOAUWIJHLEN-UHFFFAOYSA-N
MW326.22 g/mol
LogP4.09
Rot. Bonds2

About N-(4-bromo-2-hydroxyphenyl)-4,5-dimethylthiophene-2-carboxamide

N-(4-bromo-2-hydroxyphenyl)-4,5-dimethylthiophene-2-carboxamide (PubChem CID 86983600) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is N-(4-bromo-2-hydroxyphenyl)-4,5-dimethylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-hydroxyphenyl)-4,5-dimethylthiophene-2-carboxamide
PubChem CID86983600
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC NameN-(4-bromo-2-hydroxyphenyl)-4,5-dimethylthiophene-2-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(Br)cc2O)sc1C
InChIInChI=1S/C13H12BrNO2S/c1-7-5-12(18-8(7)2)13(17)15-10-4-3-9(14)6-11(10)16/h3-6,16H,1-2H3,(H,15,17)
InChIKeyIDTJOAUWIJHLEN-UHFFFAOYSA-N
XLogP4.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromo-2-chlorophenyl)-4,5-dimethylthiophene-2-carboxamide
CID 62998518
N-(5-bromo-2-cyanophenyl)-4,5-dimethylthiophene-2-carboxamide
CID 104880459
N-(2-bromo-4-sulfamoylphenyl)-4,5-dimethylthiophene-2-carboxamide
CID 65238411
N-(2-bromo-4-methylphenyl)-4,5-dimethylthiophene-2-carboxamide
CID 31504674
2-[(4,5-dimethylthiophene-2-carbonyl)amino]-5-hydroxybenzoic acid
CID 61405863
N-(2,4-dichlorophenyl)-4,5-dimethylthiophene-2-carboxamide
CID 31509073
5-bromo-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid
CID 79981101
N-(2-chloro-4-iodophenyl)-4,5-dimethylthiophene-2-carboxamide
CID 47183189
N-(4-chloro-2-iodophenyl)-4,5-dimethylthiophene-2-carboxamide
CID 103766831
4-amino-N-(2,5-dibromophenyl)-5-methylthiophene-2-carboxamide
CID 54955521
5-bromo-N-(5-bromo-2-chlorophenyl)-4-methylthiophene-2-carboxamide
CID 79990693
N-(4-bromo-2-hydroxyphenyl)-3-methyl-1,2-thiazole-4-carboxamide
CID 75501038

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-hydroxyphenyl)-4,5-dimethylthiophene-2-carboxamide?
The IUPAC name of N-(4-bromo-2-hydroxyphenyl)-4,5-dimethylthiophene-2-carboxamide (CID 86983600) is N-(4-bromo-2-hydroxyphenyl)-4,5-dimethylthiophene-2-carboxamide.
What is the SMILES notation for N-(4-bromo-2-hydroxyphenyl)-4,5-dimethylthiophene-2-carboxamide?
The canonical SMILES for N-(4-bromo-2-hydroxyphenyl)-4,5-dimethylthiophene-2-carboxamide is Cc1cc(C(=O)Nc2ccc(Br)cc2O)sc1C.
What is the InChIKey of N-(4-bromo-2-hydroxyphenyl)-4,5-dimethylthiophene-2-carboxamide?
The InChIKey is IDTJOAUWIJHLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c1-7-5-12(18-8(7)2)13(17)15-10-4-3-9(14)6-11(10)16/h3-6,16H,1-2H3,(H,15,17).
What are the key properties of N-(4-bromo-2-hydroxyphenyl)-4,5-dimethylthiophene-2-carboxamide?
N-(4-bromo-2-hydroxyphenyl)-4,5-dimethylthiophene-2-carboxamide has a molecular weight of 326.22 g/mol, XLogP of 4.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-hydroxyphenyl)-4,5-dimethylthiophene-2-carboxamide is sourced from PubChem (CID 86983600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).