4-[(5-bromothiophene-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid

C11H10BrNO3S — CID 79208530

IUPAC4-[(5-bromothiophene-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(NC1C=CC(C(=O)O)C1)c1csc(Br)c1
InChIInChI=1S/C11H10BrNO3S/c12-9-4-7(5-17-9)10(14)13-8-2-1-6(3-8)11(15)16/h1-2,4-6,8H,3H2,(H,13,14)(H,15,16)
InChIKeyADMRNWBMBBBEGC-UHFFFAOYSA-N
MW316.18 g/mol
LogP2.27
Rot. Bonds3

About 4-[(5-bromothiophene-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid

4-[(5-bromothiophene-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79208530) has the molecular formula C11H10BrNO3S and a molecular weight of 316.18 g/mol. Its IUPAC name is 4-[(5-bromothiophene-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(5-bromothiophene-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79208530
Molecular FormulaC11H10BrNO3S
Molecular Weight316.18 g/mol
Exact Mass314.96
IUPAC Name4-[(5-bromothiophene-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(NC1C=CC(C(=O)O)C1)c1csc(Br)c1
InChIInChI=1S/C11H10BrNO3S/c12-9-4-7(5-17-9)10(14)13-8-2-1-6(3-8)11(15)16/h1-2,4-6,8H,3H2,(H,13,14)(H,15,16)
InChIKeyADMRNWBMBBBEGC-UHFFFAOYSA-N
XLogP2.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(3-bromobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79209780
(1R,4S)-4-benzamidocyclopent-2-ene-1-carboxylic acid
CID 18657670
4-[(3-bromo-4-chlorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 107997987
4-[(3,4,5-trifluorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79209881
4-[(3-fluorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79209105
4-[(7-bromo-1-benzofuran-2-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79192686
4-(1-benzothiophene-3-carbonylamino)cyclopent-2-ene-1-carboxylic acid
CID 79209011
4-[(4-amino-3-chlorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79216940
4-[(3-chloro-4-methylbenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79209119
4-[(3-chloro-4-fluorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 82875478
4-[(4-fluoro-3-methylbenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79210093
4-[(4-bromothiophen-2-yl)methylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79210813

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophene-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[(5-bromothiophene-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid (CID 79208530) is 4-[(5-bromothiophene-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[(5-bromothiophene-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[(5-bromothiophene-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid is O=C(NC1C=CC(C(=O)O)C1)c1csc(Br)c1.
What is the InChIKey of 4-[(5-bromothiophene-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is ADMRNWBMBBBEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO3S/c12-9-4-7(5-17-9)10(14)13-8-2-1-6(3-8)11(15)16/h1-2,4-6,8H,3H2,(H,13,14)(H,15,16).
What are the key properties of 4-[(5-bromothiophene-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid?
4-[(5-bromothiophene-3-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 316.18 g/mol, XLogP of 2.27, 3 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]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79208530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).