1-(2-ethyl-2,5-dihydropyrrol-1-yl)-4-thiophen-2-ylbutan-1-one

C14H19NOS — CID 131934782

IUPAC1-(2-ethyl-2,5-dihydropyrrol-1-yl)-4-thiophen-2-ylbutan-1-one
SMILESCCC1C=CCN1C(=O)CCCc1cccs1
InChIInChI=1S/C14H19NOS/c1-2-12-6-4-10-15(12)14(16)9-3-7-13-8-5-11-17-13/h4-6,8,11-12H,2-3,7,9-10H2,1H3
InChIKeyYBWZEPCHUZDVQW-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.25
Rot. Bonds5

About 1-(2-ethyl-2,5-dihydropyrrol-1-yl)-4-thiophen-2-ylbutan-1-one

1-(2-ethyl-2,5-dihydropyrrol-1-yl)-4-thiophen-2-ylbutan-1-one (PubChem CID 131934782) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 1-(2-ethyl-2,5-dihydropyrrol-1-yl)-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-(2-ethyl-2,5-dihydropyrrol-1-yl)-4-thiophen-2-ylbutan-1-one
PubChem CID131934782
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name1-(2-ethyl-2,5-dihydropyrrol-1-yl)-4-thiophen-2-ylbutan-1-one
SMILESCCC1C=CCN1C(=O)CCCc1cccs1
InChIInChI=1S/C14H19NOS/c1-2-12-6-4-10-15(12)14(16)9-3-7-13-8-5-11-17-13/h4-6,8,11-12H,2-3,7,9-10H2,1H3
InChIKeyYBWZEPCHUZDVQW-UHFFFAOYSA-N
XLogP3.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.25
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 1-(2-ethyl-2,5-dihydropyrrol-1-yl)-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-(2-ethyl-2,5-dihydropyrrol-1-yl)-4-thiophen-2-ylbutan-1-one (CID 131934782) is 1-(2-ethyl-2,5-dihydropyrrol-1-yl)-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-(2-ethyl-2,5-dihydropyrrol-1-yl)-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-(2-ethyl-2,5-dihydropyrrol-1-yl)-4-thiophen-2-ylbutan-1-one is CCC1C=CCN1C(=O)CCCc1cccs1.
What is the InChIKey of 1-(2-ethyl-2,5-dihydropyrrol-1-yl)-4-thiophen-2-ylbutan-1-one?
The InChIKey is YBWZEPCHUZDVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-2-12-6-4-10-15(12)14(16)9-3-7-13-8-5-11-17-13/h4-6,8,11-12H,2-3,7,9-10H2,1H3.
What are the key properties of 1-(2-ethyl-2,5-dihydropyrrol-1-yl)-4-thiophen-2-ylbutan-1-one?
1-(2-ethyl-2,5-dihydropyrrol-1-yl)-4-thiophen-2-ylbutan-1-one has a molecular weight of 249.38 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-2,5-dihydropyrrol-1-yl)-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 131934782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).