3-acetyl-1-thiophen-2-ylpent-2-ene-1,4-dione

C11H10O3S — CID 178078508

IUPAC3-acetyl-1-thiophen-2-ylpent-2-ene-1,4-dione
SMILESCC(=O)C(=CC(=O)c1cccs1)C(C)=O
InChIInChI=1S/C11H10O3S/c1-7(12)9(8(2)13)6-10(14)11-4-3-5-15-11/h3-6H,1-2H3
InChIKeyRILXJKLVJGUSAK-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.04
Rot. Bonds4

About 3-acetyl-1-thiophen-2-ylpent-2-ene-1,4-dione

3-acetyl-1-thiophen-2-ylpent-2-ene-1,4-dione (PubChem CID 178078508) has the molecular formula C11H10O3S and a molecular weight of 222.26 g/mol. Its IUPAC name is 3-acetyl-1-thiophen-2-ylpent-2-ene-1,4-dione.

Molecular Properties

Compound Name3-acetyl-1-thiophen-2-ylpent-2-ene-1,4-dione
PubChem CID178078508
Molecular FormulaC11H10O3S
Molecular Weight222.26 g/mol
Exact Mass222.04
IUPAC Name3-acetyl-1-thiophen-2-ylpent-2-ene-1,4-dione
SMILESCC(=O)C(=CC(=O)c1cccs1)C(C)=O
InChIInChI=1S/C11H10O3S/c1-7(12)9(8(2)13)6-10(14)11-4-3-5-15-11/h3-6H,1-2H3
InChIKeyRILXJKLVJGUSAK-UHFFFAOYSA-N
XLogP2.04
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 3-acetyl-1-thiophen-2-ylpent-2-ene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-amino-1-thiophen-2-ylbut-2-en-1-one
CID 59145780
2-oxo-2-thiophen-2-ylacetaldehyde
CID 5272214
(Z)-3-chloro-4,4-dimethyl-1-thiophen-2-ylpent-2-en-1-one
CID 154635046
(E)-1-thiophen-2-ylbut-2-en-1-one
CID 5385859
4-oxo-3-thiophen-2-ylpent-2-enal
CID 174361029
(Z)-4,4,4-trifluoro-3-phenyl-1-thiophen-2-ylbut-2-en-1-one
CID 7124332
1-thiophen-2-ylpropan-1-one
CID 26179
(E)-3-(2-methylphenyl)-1-thiophen-2-ylprop-2-en-1-one
CID 19544633
1-thiophen-2-ylpentane-1,4-dione
CID 2741853
3-[4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 71356375
3-thiophen-2-ylpent-2-enoic acid
CID 61333342
methyl (E)-4-oxo-4-thiophen-2-ylbut-2-enoate
CID 12533385

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-thiophen-2-ylpent-2-ene-1,4-dione?
The IUPAC name of 3-acetyl-1-thiophen-2-ylpent-2-ene-1,4-dione (CID 178078508) is 3-acetyl-1-thiophen-2-ylpent-2-ene-1,4-dione.
What is the SMILES notation for 3-acetyl-1-thiophen-2-ylpent-2-ene-1,4-dione?
The canonical SMILES for 3-acetyl-1-thiophen-2-ylpent-2-ene-1,4-dione is CC(=O)C(=CC(=O)c1cccs1)C(C)=O.
What is the InChIKey of 3-acetyl-1-thiophen-2-ylpent-2-ene-1,4-dione?
The InChIKey is RILXJKLVJGUSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3S/c1-7(12)9(8(2)13)6-10(14)11-4-3-5-15-11/h3-6H,1-2H3.
What are the key properties of 3-acetyl-1-thiophen-2-ylpent-2-ene-1,4-dione?
3-acetyl-1-thiophen-2-ylpent-2-ene-1,4-dione has a molecular weight of 222.26 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-thiophen-2-ylpent-2-ene-1,4-dione is sourced from PubChem (CID 178078508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).