3-bromo-N-(2-hydroxy-2,5-dimethylhexyl)thiophene-2-carboxamide

C13H20BrNO2S — CID 111485433

IUPAC3-bromo-N-(2-hydroxy-2,5-dimethylhexyl)thiophene-2-carboxamide
SMILESCC(C)CCC(C)(O)CNC(=O)c1sccc1Br
InChIInChI=1S/C13H20BrNO2S/c1-9(2)4-6-13(3,17)8-15-12(16)11-10(14)5-7-18-11/h5,7,9,17H,4,6,8H2,1-3H3,(H,15,16)
InChIKeyXWFNWSQWNHRXAY-UHFFFAOYSA-N
MW334.28 g/mol
LogP3.43
Rot. Bonds6

About 3-bromo-N-(2-hydroxy-2,5-dimethylhexyl)thiophene-2-carboxamide

3-bromo-N-(2-hydroxy-2,5-dimethylhexyl)thiophene-2-carboxamide (PubChem CID 111485433) has the molecular formula C13H20BrNO2S and a molecular weight of 334.28 g/mol. Its IUPAC name is 3-bromo-N-(2-hydroxy-2,5-dimethylhexyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(2-hydroxy-2,5-dimethylhexyl)thiophene-2-carboxamide
PubChem CID111485433
Molecular FormulaC13H20BrNO2S
Molecular Weight334.28 g/mol
Exact Mass333.04
IUPAC Name3-bromo-N-(2-hydroxy-2,5-dimethylhexyl)thiophene-2-carboxamide
SMILESCC(C)CCC(C)(O)CNC(=O)c1sccc1Br
InChIInChI=1S/C13H20BrNO2S/c1-9(2)4-6-13(3,17)8-15-12(16)11-10(14)5-7-18-11/h5,7,9,17H,4,6,8H2,1-3H3,(H,15,16)
InChIKeyXWFNWSQWNHRXAY-UHFFFAOYSA-N
XLogP3.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-hydroxy-2,5-dimethylhexyl)-3-methoxythiophene-2-carboxamide
CID 111485302
N-(2-hydroxy-2,5-dimethylhexyl)thiophene-3-carboxamide
CID 111485327
4-[(3-bromothiophene-2-carbonyl)amino]-2-methylbutanoic acid
CID 80538498
N-(2-amino-2-ethylbutyl)-3-bromothiophene-2-carboxamide
CID 81485162
3-bromo-N-[(2R)-2-hydroxypropyl]thiophene-2-carboxamide
CID 83031856
3-bromo-N-(2,3-dimethylbutyl)thiophene-2-carboxamide
CID 64596699
3-bromo-N-(4-bromo-2-methylbutyl)thiophene-2-carboxamide
CID 114316813
3-bromo-N-[(2S)-2-(dimethylamino)propyl]thiophene-2-carboxamide
CID 94156069
3-bromo-N-(4-chloropentyl)thiophene-2-carboxamide
CID 106129487
3-bromo-N-propylthiophene-2-carboxamide
CID 58831720
2-[[(3-bromothiophene-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107473902
3-bromo-N-[2-(3-bromophenyl)-2-methylpropyl]thiophene-2-carboxamide
CID 60621665

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-hydroxy-2,5-dimethylhexyl)thiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-(2-hydroxy-2,5-dimethylhexyl)thiophene-2-carboxamide (CID 111485433) is 3-bromo-N-(2-hydroxy-2,5-dimethylhexyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-(2-hydroxy-2,5-dimethylhexyl)thiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-(2-hydroxy-2,5-dimethylhexyl)thiophene-2-carboxamide is CC(C)CCC(C)(O)CNC(=O)c1sccc1Br.
What is the InChIKey of 3-bromo-N-(2-hydroxy-2,5-dimethylhexyl)thiophene-2-carboxamide?
The InChIKey is XWFNWSQWNHRXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2S/c1-9(2)4-6-13(3,17)8-15-12(16)11-10(14)5-7-18-11/h5,7,9,17H,4,6,8H2,1-3H3,(H,15,16).
What are the key properties of 3-bromo-N-(2-hydroxy-2,5-dimethylhexyl)thiophene-2-carboxamide?
3-bromo-N-(2-hydroxy-2,5-dimethylhexyl)thiophene-2-carboxamide has a molecular weight of 334.28 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-hydroxy-2,5-dimethylhexyl)thiophene-2-carboxamide is sourced from PubChem (CID 111485433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).