N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-methylbenzamide

C13H12BrNO2S — CID 60793136

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-methylbenzamide
SMILESCc1cccc(C(=O)NCc2cc(Br)cs2)c1O
InChIInChI=1S/C13H12BrNO2S/c1-8-3-2-4-11(12(8)16)13(17)15-6-10-5-9(14)7-18-10/h2-5,7,16H,6H2,1H3,(H,15,17)
InChIKeyDBXKXRGDXHMQGH-UHFFFAOYSA-N
MW326.22 g/mol
LogP3.45
Rot. Bonds3

About N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-methylbenzamide

N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-methylbenzamide (PubChem CID 60793136) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-methylbenzamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-methylbenzamide
PubChem CID60793136
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-methylbenzamide
SMILESCc1cccc(C(=O)NCc2cc(Br)cs2)c1O
InChIInChI=1S/C13H12BrNO2S/c1-8-3-2-4-11(12(8)16)13(17)15-6-10-5-9(14)7-18-10/h2-5,7,16H,6H2,1H3,(H,15,17)
InChIKeyDBXKXRGDXHMQGH-UHFFFAOYSA-N
XLogP3.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[(4-bromothiophen-2-yl)methyl]-2-methylbenzamide
CID 47291588
N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide
CID 103746388
N-[(4-bromothiophen-2-yl)methyl]-2,6-dihydroxybenzamide
CID 113254483
N-[(4,5-dimethylthiophen-2-yl)methyl]-2-hydroxy-3-methylbenzamide
CID 65244086
N-[(4-bromothiophen-2-yl)methyl]-4-chloro-2-methylbenzamide
CID 103777410
N-[(4-bromothiophen-2-yl)methyl]-2-methylsulfanylbenzamide
CID 112729651
N-[(4-bromothiophen-2-yl)methyl]-3-chloro-2-fluorobenzamide
CID 80979266
5-bromo-N-[(4-bromothiophen-2-yl)methyl]-2-hydroxybenzamide
CID 107729654
N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-2-hydroxybenzamide
CID 103829795
2-[(2-bromobenzoyl)amino]-N-[(4-bromothiophen-2-yl)methyl]benzamide
CID 55972093
2-amino-4-bromo-N-[(4-bromothiophen-2-yl)methyl]benzamide
CID 79723749
1-(4-bromothiophen-2-yl)-N-[(2,6-dimethylphenyl)methyl]methanamine
CID 81327681

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-methylbenzamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-methylbenzamide (CID 60793136) is N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-methylbenzamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-methylbenzamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-methylbenzamide is Cc1cccc(C(=O)NCc2cc(Br)cs2)c1O.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-methylbenzamide?
The InChIKey is DBXKXRGDXHMQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c1-8-3-2-4-11(12(8)16)13(17)15-6-10-5-9(14)7-18-10/h2-5,7,16H,6H2,1H3,(H,15,17).
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-methylbenzamide?
N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-methylbenzamide has a molecular weight of 326.22 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-methylbenzamide is sourced from PubChem (CID 60793136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).