4-[(5-bromothiophene-3-carbonyl)amino]-2-methylbutanoic acid

C10H12BrNO3S — CID 80538251

IUPAC4-[(5-bromothiophene-3-carbonyl)amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)c1csc(Br)c1)C(=O)O
InChIInChI=1S/C10H12BrNO3S/c1-6(10(14)15)2-3-12-9(13)7-4-8(11)16-5-7/h4-6H,2-3H2,1H3,(H,12,13)(H,14,15)
InChIKeyVJIWTZOEJDVVAI-UHFFFAOYSA-N
MW306.18 g/mol
LogP2.35
Rot. Bonds5

About 4-[(5-bromothiophene-3-carbonyl)amino]-2-methylbutanoic acid

4-[(5-bromothiophene-3-carbonyl)amino]-2-methylbutanoic acid (PubChem CID 80538251) has the molecular formula C10H12BrNO3S and a molecular weight of 306.18 g/mol. Its IUPAC name is 4-[(5-bromothiophene-3-carbonyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(5-bromothiophene-3-carbonyl)amino]-2-methylbutanoic acid
PubChem CID80538251
Molecular FormulaC10H12BrNO3S
Molecular Weight306.18 g/mol
Exact Mass304.97
IUPAC Name4-[(5-bromothiophene-3-carbonyl)amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)c1csc(Br)c1)C(=O)O
InChIInChI=1S/C10H12BrNO3S/c1-6(10(14)15)2-3-12-9(13)7-4-8(11)16-5-7/h4-6H,2-3H2,1H3,(H,12,13)(H,14,15)
InChIKeyVJIWTZOEJDVVAI-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

5-bromo-N-(3-bromobutyl)thiophene-3-carboxamide
CID 107966140
5-bromo-N-(3-bromo-4-methoxybutyl)thiophene-3-carboxamide
CID 106244834
5-bromo-N-[2-(2-hydroxypropylamino)ethyl]thiophene-3-carboxamide
CID 107963728
5-bromo-N-(2-hydroxypropyl)thiophene-3-carboxamide
CID 43418201
5-bromo-N-(2,3,3-trimethylbutyl)thiophene-3-carboxamide
CID 78965929
(2S)-3-[(5-bromothiophene-3-carbonyl)amino]-2-hydroxypropanoic acid
CID 107833350
2-[(5-bromothiophene-3-carbonyl)amino]-4-methylpentanoic acid
CID 43353273
5-bromo-N-(2-hydroxy-2,3-dimethylbutyl)thiophene-3-carboxamide
CID 111483887
5-bromo-N-[2-[(4-methylbenzoyl)amino]ethyl]thiophene-3-carboxamide
CID 60964591
4-[(5-bromopyridine-3-carbonyl)amino]-2-methylbutanoic acid
CID 80538521
4-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid
CID 80537436
2-methyl-4-[(4-propan-2-ylbenzoyl)amino]butanoic acid
CID 80539325

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophene-3-carbonyl)amino]-2-methylbutanoic acid?
The IUPAC name of 4-[(5-bromothiophene-3-carbonyl)amino]-2-methylbutanoic acid (CID 80538251) is 4-[(5-bromothiophene-3-carbonyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(5-bromothiophene-3-carbonyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(5-bromothiophene-3-carbonyl)amino]-2-methylbutanoic acid is CC(CCNC(=O)c1csc(Br)c1)C(=O)O.
What is the InChIKey of 4-[(5-bromothiophene-3-carbonyl)amino]-2-methylbutanoic acid?
The InChIKey is VJIWTZOEJDVVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3S/c1-6(10(14)15)2-3-12-9(13)7-4-8(11)16-5-7/h4-6H,2-3H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 4-[(5-bromothiophene-3-carbonyl)amino]-2-methylbutanoic acid?
4-[(5-bromothiophene-3-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-[(5-bromothiophene-3-carbonyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 80538251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).