N-[(5-bromothiophen-3-yl)methyl]-2-cyclopent-2-en-1-yl-N-methylacetamide

C13H16BrNOS — CID 54983500

IUPACN-[(5-bromothiophen-3-yl)methyl]-2-cyclopent-2-en-1-yl-N-methylacetamide
SMILESCN(Cc1csc(Br)c1)C(=O)CC1C=CCC1
InChIInChI=1S/C13H16BrNOS/c1-15(8-11-6-12(14)17-9-11)13(16)7-10-4-2-3-5-10/h2,4,6,9-10H,3,5,7-8H2,1H3
InChIKeyUBHPPCFQTFJXDO-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.83
Rot. Bonds4

About N-[(5-bromothiophen-3-yl)methyl]-2-cyclopent-2-en-1-yl-N-methylacetamide

N-[(5-bromothiophen-3-yl)methyl]-2-cyclopent-2-en-1-yl-N-methylacetamide (PubChem CID 54983500) has the molecular formula C13H16BrNOS and a molecular weight of 314.25 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-2-cyclopent-2-en-1-yl-N-methylacetamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-2-cyclopent-2-en-1-yl-N-methylacetamide
PubChem CID54983500
Molecular FormulaC13H16BrNOS
Molecular Weight314.25 g/mol
Exact Mass313.01
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-2-cyclopent-2-en-1-yl-N-methylacetamide
SMILESCN(Cc1csc(Br)c1)C(=O)CC1C=CCC1
InChIInChI=1S/C13H16BrNOS/c1-15(8-11-6-12(14)17-9-11)13(16)7-10-4-2-3-5-10/h2,4,6,9-10H,3,5,7-8H2,1H3
InChIKeyUBHPPCFQTFJXDO-UHFFFAOYSA-N
XLogP3.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 N-[(5-bromothiophen-3-yl)methyl]-2-cyclopent-2-en-1-yl-N-methylacetamide?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-2-cyclopent-2-en-1-yl-N-methylacetamide (CID 54983500) is N-[(5-bromothiophen-3-yl)methyl]-2-cyclopent-2-en-1-yl-N-methylacetamide.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-2-cyclopent-2-en-1-yl-N-methylacetamide?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-2-cyclopent-2-en-1-yl-N-methylacetamide is CN(Cc1csc(Br)c1)C(=O)CC1C=CCC1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-2-cyclopent-2-en-1-yl-N-methylacetamide?
The InChIKey is UBHPPCFQTFJXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNOS/c1-15(8-11-6-12(14)17-9-11)13(16)7-10-4-2-3-5-10/h2,4,6,9-10H,3,5,7-8H2,1H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-2-cyclopent-2-en-1-yl-N-methylacetamide?
N-[(5-bromothiophen-3-yl)methyl]-2-cyclopent-2-en-1-yl-N-methylacetamide has a molecular weight of 314.25 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-2-cyclopent-2-en-1-yl-N-methylacetamide is sourced from PubChem (CID 54983500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).