3-[(5-bromothiophene-3-carbonyl)amino]-3-cyclopropylpropanoic acid

C11H12BrNO3S — CID 81361728

IUPAC3-[(5-bromothiophene-3-carbonyl)amino]-3-cyclopropylpropanoic acid
SMILESO=C(O)CC(NC(=O)c1csc(Br)c1)C1CC1
InChIInChI=1S/C11H12BrNO3S/c12-9-3-7(5-17-9)11(16)13-8(4-10(14)15)6-1-2-6/h3,5-6,8H,1-2,4H2,(H,13,16)(H,14,15)
InChIKeyHUOINPWMJKKFRP-UHFFFAOYSA-N
MW318.19 g/mol
LogP2.49
Rot. Bonds5

About 3-[(5-bromothiophene-3-carbonyl)amino]-3-cyclopropylpropanoic acid

3-[(5-bromothiophene-3-carbonyl)amino]-3-cyclopropylpropanoic acid (PubChem CID 81361728) has the molecular formula C11H12BrNO3S and a molecular weight of 318.19 g/mol. Its IUPAC name is 3-[(5-bromothiophene-3-carbonyl)amino]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-[(5-bromothiophene-3-carbonyl)amino]-3-cyclopropylpropanoic acid
PubChem CID81361728
Molecular FormulaC11H12BrNO3S
Molecular Weight318.19 g/mol
Exact Mass316.97
IUPAC Name3-[(5-bromothiophene-3-carbonyl)amino]-3-cyclopropylpropanoic acid
SMILESO=C(O)CC(NC(=O)c1csc(Br)c1)C1CC1
InChIInChI=1S/C11H12BrNO3S/c12-9-3-7(5-17-9)11(16)13-8(4-10(14)15)6-1-2-6/h3,5-6,8H,1-2,4H2,(H,13,16)(H,14,15)
InChIKeyHUOINPWMJKKFRP-UHFFFAOYSA-N
XLogP2.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-(1-cyclobutylethyl)thiophene-3-carboxamide
CID 115769121
5-bromo-N-(2-chloro-2-cyclopropylethyl)thiophene-3-carboxamide
CID 107966074
3-[(3-cyanobenzoyl)amino]-3-cyclopropylpropanoic acid
CID 81361638
3-[(4-chlorobenzoyl)amino]-3-cyclopropylpropanoic acid
CID 81362129
2-[(5-bromothiophene-3-carbonyl)amino]-3-hydroxypropanoic acid
CID 43357752
2-[(5-bromothiophene-3-carbonyl)amino]-4-methylpentanoic acid
CID 43353273
5-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]thiophene-3-carboxamide
CID 95026928
3-cyclopropyl-3-[(3,5-dimethoxy-4-methylbenzoyl)amino]propanoic acid
CID 71915558
(2R)-2-[(5-bromothiophene-3-carbonyl)amino]hexanedioic acid
CID 107831476
2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoic acid
CID 43354005
5-bromo-N-(4-bromobutan-2-yl)thiophene-3-carboxamide
CID 107966213
N-[(2S)-1-aminopropan-2-yl]-5-bromothiophene-3-carboxamide
CID 120505953

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophene-3-carbonyl)amino]-3-cyclopropylpropanoic acid?
The IUPAC name of 3-[(5-bromothiophene-3-carbonyl)amino]-3-cyclopropylpropanoic acid (CID 81361728) is 3-[(5-bromothiophene-3-carbonyl)amino]-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-[(5-bromothiophene-3-carbonyl)amino]-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-[(5-bromothiophene-3-carbonyl)amino]-3-cyclopropylpropanoic acid is O=C(O)CC(NC(=O)c1csc(Br)c1)C1CC1.
What is the InChIKey of 3-[(5-bromothiophene-3-carbonyl)amino]-3-cyclopropylpropanoic acid?
The InChIKey is HUOINPWMJKKFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3S/c12-9-3-7(5-17-9)11(16)13-8(4-10(14)15)6-1-2-6/h3,5-6,8H,1-2,4H2,(H,13,16)(H,14,15).
What are the key properties of 3-[(5-bromothiophene-3-carbonyl)amino]-3-cyclopropylpropanoic acid?
3-[(5-bromothiophene-3-carbonyl)amino]-3-cyclopropylpropanoic acid has a molecular weight of 318.19 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophene-3-carbonyl)amino]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 81361728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).