4-[(4-bromothiophen-2-yl)methylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid

C12H13BrN2O3S — CID 79210813

IUPAC4-[(4-bromothiophen-2-yl)methylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(NCc1cc(Br)cs1)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C12H13BrN2O3S/c13-8-4-10(19-6-8)5-14-12(18)15-9-2-1-7(3-9)11(16)17/h1-2,4,6-7,9H,3,5H2,(H,16,17)(H2,14,15,18)
InChIKeyUKHPDSYOCZNFRM-UHFFFAOYSA-N
MW345.22 g/mol
LogP2.34
Rot. Bonds4

About 4-[(4-bromothiophen-2-yl)methylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid

4-[(4-bromothiophen-2-yl)methylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79210813) has the molecular formula C12H13BrN2O3S and a molecular weight of 345.22 g/mol. Its IUPAC name is 4-[(4-bromothiophen-2-yl)methylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromothiophen-2-yl)methylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79210813
Molecular FormulaC12H13BrN2O3S
Molecular Weight345.22 g/mol
Exact Mass343.98
IUPAC Name4-[(4-bromothiophen-2-yl)methylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(NCc1cc(Br)cs1)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C12H13BrN2O3S/c13-8-4-10(19-6-8)5-14-12(18)15-9-2-1-7(3-9)11(16)17/h1-2,4,6-7,9H,3,5H2,(H,16,17)(H2,14,15,18)
InChIKeyUKHPDSYOCZNFRM-UHFFFAOYSA-N
XLogP2.34
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromothiophen-2-yl)methylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[(4-bromothiophen-2-yl)methylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid (CID 79210813) is 4-[(4-bromothiophen-2-yl)methylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[(4-bromothiophen-2-yl)methylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[(4-bromothiophen-2-yl)methylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid is O=C(NCc1cc(Br)cs1)NC1C=CC(C(=O)O)C1.
What is the InChIKey of 4-[(4-bromothiophen-2-yl)methylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is UKHPDSYOCZNFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3S/c13-8-4-10(19-6-8)5-14-12(18)15-9-2-1-7(3-9)11(16)17/h1-2,4,6-7,9H,3,5H2,(H,16,17)(H2,14,15,18).
What are the key properties of 4-[(4-bromothiophen-2-yl)methylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid?
4-[(4-bromothiophen-2-yl)methylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 345.22 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromothiophen-2-yl)methylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79210813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).