ethyl 4-methyl-3-oxo-2-(thiophen-2-ylmethylidene)pentanoate

C13H16O3S — CID 57140164

IUPACethyl 4-methyl-3-oxo-2-(thiophen-2-ylmethylidene)pentanoate
SMILESCCOC(=O)C(=Cc1cccs1)C(=O)C(C)C
InChIInChI=1S/C13H16O3S/c1-4-16-13(15)11(12(14)9(2)3)8-10-6-5-7-17-10/h5-9H,4H2,1-3H3
InChIKeyVGQRNXQWHBRJQG-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.92
Rot. Bonds5

About ethyl 4-methyl-3-oxo-2-(thiophen-2-ylmethylidene)pentanoate

ethyl 4-methyl-3-oxo-2-(thiophen-2-ylmethylidene)pentanoate (PubChem CID 57140164) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is ethyl 4-methyl-3-oxo-2-(thiophen-2-ylmethylidene)pentanoate.

Molecular Properties

Compound Nameethyl 4-methyl-3-oxo-2-(thiophen-2-ylmethylidene)pentanoate
PubChem CID57140164
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Nameethyl 4-methyl-3-oxo-2-(thiophen-2-ylmethylidene)pentanoate
SMILESCCOC(=O)C(=Cc1cccs1)C(=O)C(C)C
InChIInChI=1S/C13H16O3S/c1-4-16-13(15)11(12(14)9(2)3)8-10-6-5-7-17-10/h5-9H,4H2,1-3H3
InChIKeyVGQRNXQWHBRJQG-UHFFFAOYSA-N
XLogP2.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.92
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 ethyl 4-methyl-3-oxo-2-(thiophen-2-ylmethylidene)pentanoate 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

1,3-Diethyl 2-(2-thienylmethylene)propanedioate
CID 34880
dimethyl 2-((2E)-2-methyl-3-(2-thienyl)prop-2-enylidene)propane-1,3-dioate
CID 5403792
4-hydroxy-6-methyl-3-[3-(2-thienyl)acryloyl]-2H-pyran-2-one
CID 135409945
[(E,5R)-7-oxo-1-thiophen-2-ylnon-3-en-1-yn-5-yl] 3-methylbutanoate
CID 163188281
Dimethyl [3-(2-thienyl)-2-propen-1-ylidene]malonate
CID 781578
1,3-Dimethyl 2-(thiophen-2-ylmethylidene)propanedioate
CID 12581022
Ethyl 2-methyl-3-(2-thienyl)acrylate
CID 53692472
Ethyl 2-methyl-3-(4-methylthiophen-2-yl)acrylate
CID 70212249
3,7-Dimethyloct-6-enyl thiophene-2-carboxylate
CID 134284632
methyl (2R,3R)-4-oxo-2-[(E)-2-thiophen-2-ylethenyl]oxane-3-carboxylate
CID 146652783
methyl 3-oxo-5-[(E)-3-thiophen-2-ylprop-2-enoxy]pentanoate
CID 146652823
Methyl 2-acetyl-5-(2-thienyl)-2,4-pentadienoate
CID 2254909

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3-oxo-2-(thiophen-2-ylmethylidene)pentanoate?
The IUPAC name of ethyl 4-methyl-3-oxo-2-(thiophen-2-ylmethylidene)pentanoate (CID 57140164) is ethyl 4-methyl-3-oxo-2-(thiophen-2-ylmethylidene)pentanoate.
What is the SMILES notation for ethyl 4-methyl-3-oxo-2-(thiophen-2-ylmethylidene)pentanoate?
The canonical SMILES for ethyl 4-methyl-3-oxo-2-(thiophen-2-ylmethylidene)pentanoate is CCOC(=O)C(=Cc1cccs1)C(=O)C(C)C.
What is the InChIKey of ethyl 4-methyl-3-oxo-2-(thiophen-2-ylmethylidene)pentanoate?
The InChIKey is VGQRNXQWHBRJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-4-16-13(15)11(12(14)9(2)3)8-10-6-5-7-17-10/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 4-methyl-3-oxo-2-(thiophen-2-ylmethylidene)pentanoate?
ethyl 4-methyl-3-oxo-2-(thiophen-2-ylmethylidene)pentanoate has a molecular weight of 252.33 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3-oxo-2-(thiophen-2-ylmethylidene)pentanoate is sourced from PubChem (CID 57140164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).