2-[[(3-bromothiophene-2-carbonyl)amino]methyl]butanoic acid

C10H12BrNO3S — CID 65218001

IUPAC2-[[(3-bromothiophene-2-carbonyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)c1sccc1Br)C(=O)O
InChIInChI=1S/C10H12BrNO3S/c1-2-6(10(14)15)5-12-9(13)8-7(11)3-4-16-8/h3-4,6H,2,5H2,1H3,(H,12,13)(H,14,15)
InChIKeyARQVVKONVBPSGB-UHFFFAOYSA-N
MW306.18 g/mol
LogP2.35
Rot. Bonds5

About 2-[[(3-bromothiophene-2-carbonyl)amino]methyl]butanoic acid

2-[[(3-bromothiophene-2-carbonyl)amino]methyl]butanoic acid (PubChem CID 65218001) has the molecular formula C10H12BrNO3S and a molecular weight of 306.18 g/mol. Its IUPAC name is 2-[[(3-bromothiophene-2-carbonyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(3-bromothiophene-2-carbonyl)amino]methyl]butanoic acid
PubChem CID65218001
Molecular FormulaC10H12BrNO3S
Molecular Weight306.18 g/mol
Exact Mass304.97
IUPAC Name2-[[(3-bromothiophene-2-carbonyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)c1sccc1Br)C(=O)O
InChIInChI=1S/C10H12BrNO3S/c1-2-6(10(14)15)5-12-9(13)8-7(11)3-4-16-8/h3-4,6H,2,5H2,1H3,(H,12,13)(H,14,15)
InChIKeyARQVVKONVBPSGB-UHFFFAOYSA-N
XLogP2.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(3-bromothiophene-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107473902
2-[[(3-ethylthiophene-2-carbonyl)amino]methyl]butanoic acid
CID 65217931
3-bromo-N-[(2S)-2-(dimethylamino)propyl]thiophene-2-carboxamide
CID 94156069
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
4-[(3-bromothiophene-2-carbonyl)amino]-2-methylbutanoic acid
CID 80538498
3-bromo-N-(2-phenylpropyl)thiophene-2-carboxamide
CID 47220275
3-bromo-N-propylthiophene-2-carboxamide
CID 58831720
2-[[(3-ethylthiophene-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107474524
N-(2-amino-2-ethylbutyl)-3-bromothiophene-2-carboxamide
CID 81485162
3-bromo-N-(4-chloropentyl)thiophene-2-carboxamide
CID 106129487

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-bromothiophene-2-carbonyl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[(3-bromothiophene-2-carbonyl)amino]methyl]butanoic acid (CID 65218001) is 2-[[(3-bromothiophene-2-carbonyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(3-bromothiophene-2-carbonyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(3-bromothiophene-2-carbonyl)amino]methyl]butanoic acid is CCC(CNC(=O)c1sccc1Br)C(=O)O.
What is the InChIKey of 2-[[(3-bromothiophene-2-carbonyl)amino]methyl]butanoic acid?
The InChIKey is ARQVVKONVBPSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3S/c1-2-6(10(14)15)5-12-9(13)8-7(11)3-4-16-8/h3-4,6H,2,5H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-[[(3-bromothiophene-2-carbonyl)amino]methyl]butanoic acid?
2-[[(3-bromothiophene-2-carbonyl)amino]methyl]butanoic acid has a molecular weight of 306.18 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-bromothiophene-2-carbonyl)amino]methyl]butanoic acid is sourced from PubChem (CID 65218001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).