5-bromo-N-[(2-hydroxyphenyl)methyl]-N-methylthiophene-2-carboxamide

C13H12BrNO2S — CID 61077053

IUPAC5-bromo-N-[(2-hydroxyphenyl)methyl]-N-methylthiophene-2-carboxamide
SMILESCN(Cc1ccccc1O)C(=O)c1ccc(Br)s1
InChIInChI=1S/C13H12BrNO2S/c1-15(8-9-4-2-3-5-10(9)16)13(17)11-6-7-12(14)18-11/h2-7,16H,8H2,1H3
InChIKeyKJUWTDWCZCJZGF-UHFFFAOYSA-N
MW326.22 g/mol
LogP3.49
Rot. Bonds3

About 5-bromo-N-[(2-hydroxyphenyl)methyl]-N-methylthiophene-2-carboxamide

5-bromo-N-[(2-hydroxyphenyl)methyl]-N-methylthiophene-2-carboxamide (PubChem CID 61077053) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is 5-bromo-N-[(2-hydroxyphenyl)methyl]-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(2-hydroxyphenyl)methyl]-N-methylthiophene-2-carboxamide
PubChem CID61077053
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC Name5-bromo-N-[(2-hydroxyphenyl)methyl]-N-methylthiophene-2-carboxamide
SMILESCN(Cc1ccccc1O)C(=O)c1ccc(Br)s1
InChIInChI=1S/C13H12BrNO2S/c1-15(8-9-4-2-3-5-10(9)16)13(17)11-6-7-12(14)18-11/h2-7,16H,8H2,1H3
InChIKeyKJUWTDWCZCJZGF-UHFFFAOYSA-N
XLogP3.49
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-methyl-N-(naphthalen-2-ylmethyl)thiophene-2-carboxamide
CID 60646059
4-bromo-N-[(2-hydroxyphenyl)methyl]-N-methylbenzamide
CID 47230441
4,5-dibromo-N-[(2-bromophenyl)methyl]-N-methylthiophene-2-carboxamide
CID 78906851
5-bromo-2-fluoro-N-[(2-hydroxyphenyl)methyl]-N-methylbenzamide
CID 47268472
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-bromothiophene-2-carboxylate
CID 55307176
5-bromo-N-methyl-N-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]thiophene-2-carboxamide
CID 47051943
5-bromo-N-(3-hydroxybutyl)-N-methylthiophene-2-carboxamide
CID 111695665
3-bromo-N-[(2-hydroxyphenyl)methyl]-4-methoxy-N-methylbenzamide
CID 60978582
N-methyl-N-[(2-methylphenyl)methyl]-5-nitrothiophene-2-carboxamide
CID 18113997
5-bromo-N-methyl-N-[2-[2-(methylamino)ethylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 119501024
2-bromo-6-fluoro-N-[(2-hydroxyphenyl)methyl]-N-methylbenzamide
CID 115680864
N-[(2-bromophenyl)methyl]-N,4,5-trimethylthiophene-2-carboxamide
CID 60630938

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2-hydroxyphenyl)methyl]-N-methylthiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[(2-hydroxyphenyl)methyl]-N-methylthiophene-2-carboxamide (CID 61077053) is 5-bromo-N-[(2-hydroxyphenyl)methyl]-N-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(2-hydroxyphenyl)methyl]-N-methylthiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(2-hydroxyphenyl)methyl]-N-methylthiophene-2-carboxamide is CN(Cc1ccccc1O)C(=O)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-[(2-hydroxyphenyl)methyl]-N-methylthiophene-2-carboxamide?
The InChIKey is KJUWTDWCZCJZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c1-15(8-9-4-2-3-5-10(9)16)13(17)11-6-7-12(14)18-11/h2-7,16H,8H2,1H3.
What are the key properties of 5-bromo-N-[(2-hydroxyphenyl)methyl]-N-methylthiophene-2-carboxamide?
5-bromo-N-[(2-hydroxyphenyl)methyl]-N-methylthiophene-2-carboxamide has a molecular weight of 326.22 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2-hydroxyphenyl)methyl]-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 61077053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).