4-[(3-bromothiophene-2-carbonyl)amino]-2-methylbutanoic acid

C10H12BrNO3S — CID 80538498

IUPAC4-[(3-bromothiophene-2-carbonyl)amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)c1sccc1Br)C(=O)O
InChIInChI=1S/C10H12BrNO3S/c1-6(10(14)15)2-4-12-9(13)8-7(11)3-5-16-8/h3,5-6H,2,4H2,1H3,(H,12,13)(H,14,15)
InChIKeyQDUKQFSAYOZDRA-UHFFFAOYSA-N
MW306.18 g/mol
LogP2.35
Rot. Bonds5

About 4-[(3-bromothiophene-2-carbonyl)amino]-2-methylbutanoic acid

4-[(3-bromothiophene-2-carbonyl)amino]-2-methylbutanoic acid (PubChem CID 80538498) has the molecular formula C10H12BrNO3S and a molecular weight of 306.18 g/mol. Its IUPAC name is 4-[(3-bromothiophene-2-carbonyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(3-bromothiophene-2-carbonyl)amino]-2-methylbutanoic acid
PubChem CID80538498
Molecular FormulaC10H12BrNO3S
Molecular Weight306.18 g/mol
Exact Mass304.97
IUPAC Name4-[(3-bromothiophene-2-carbonyl)amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)c1sccc1Br)C(=O)O
InChIInChI=1S/C10H12BrNO3S/c1-6(10(14)15)2-4-12-9(13)8-7(11)3-5-16-8/h3,5-6H,2,4H2,1H3,(H,12,13)(H,14,15)
InChIKeyQDUKQFSAYOZDRA-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

4-[(3-ethylthiophene-2-carbonyl)amino]-2-methylbutanoic acid
CID 80539115
N-(3-amino-3-phenylpropyl)-3-bromothiophene-2-carboxamide
CID 80506518
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]butanoic acid
CID 65218001
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-(2-phenylpropyl)thiophene-2-carboxamide
CID 47220275
3-bromo-N-(2-hydroxy-2,5-dimethylhexyl)thiophene-2-carboxamide
CID 111485433
2-[(3-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid
CID 63804280

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromothiophene-2-carbonyl)amino]-2-methylbutanoic acid?
The IUPAC name of 4-[(3-bromothiophene-2-carbonyl)amino]-2-methylbutanoic acid (CID 80538498) is 4-[(3-bromothiophene-2-carbonyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(3-bromothiophene-2-carbonyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(3-bromothiophene-2-carbonyl)amino]-2-methylbutanoic acid is CC(CCNC(=O)c1sccc1Br)C(=O)O.
What is the InChIKey of 4-[(3-bromothiophene-2-carbonyl)amino]-2-methylbutanoic acid?
The InChIKey is QDUKQFSAYOZDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3S/c1-6(10(14)15)2-4-12-9(13)8-7(11)3-5-16-8/h3,5-6H,2,4H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 4-[(3-bromothiophene-2-carbonyl)amino]-2-methylbutanoic acid?
4-[(3-bromothiophene-2-carbonyl)amino]-2-methylbutanoic 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 4-[(3-bromothiophene-2-carbonyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 80538498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).