ethyl 3-oxo-2-(1-thiophen-2-ylcyclopropyl)propanoate

C12H14O3S — CID 19980429

IUPACethyl 3-oxo-2-(1-thiophen-2-ylcyclopropyl)propanoate
SMILESCCOC(=O)C(C=O)C1(c2cccs2)CC1
InChIInChI=1S/C12H14O3S/c1-2-15-11(14)9(8-13)12(5-6-12)10-4-3-7-16-10/h3-4,7-9H,2,5-6H2,1H3
InChIKeyUJHGMRSPGHWNBA-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.16
Rot. Bonds5

About ethyl 3-oxo-2-(1-thiophen-2-ylcyclopropyl)propanoate

ethyl 3-oxo-2-(1-thiophen-2-ylcyclopropyl)propanoate (PubChem CID 19980429) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is ethyl 3-oxo-2-(1-thiophen-2-ylcyclopropyl)propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-2-(1-thiophen-2-ylcyclopropyl)propanoate
PubChem CID19980429
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Nameethyl 3-oxo-2-(1-thiophen-2-ylcyclopropyl)propanoate
SMILESCCOC(=O)C(C=O)C1(c2cccs2)CC1
InChIInChI=1S/C12H14O3S/c1-2-15-11(14)9(8-13)12(5-6-12)10-4-3-7-16-10/h3-4,7-9H,2,5-6H2,1H3
InChIKeyUJHGMRSPGHWNBA-UHFFFAOYSA-N
XLogP2.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-oxo-2-(2-thiophen-2-ylcyclopropyl)propanoate
CID 88519357
potassium;ethyl 2-[4-(dimethylamino)-4-thiophen-2-ylcyclohexylidene]acetate;2-methylpropan-2-olate
CID 159557704
ethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate
CID 139814505
ethyl 2-thiophen-2-ylsulfinylbutanoate
CID 64662688
methyl N-[(1-thiophen-2-ylcyclopropyl)methyl]carbamate
CID 30522713
ethyl (2E)-2-[4-thiophen-2-yl-4-(trifluoromethyl)oxetan-2-ylidene]acetate
CID 177416622
(1-thiophen-2-ylcyclopropyl) formate
CID 57171999
ethyl (2S)-2-piperidin-1-yl-2-thiophen-2-ylacetate
CID 97355402
diethyl 2-(thiophene-2-carbonylamino)propanedioate
CID 43409057
N,N-diethyl-1-thiophen-2-ylcyclopropane-1-carboxamide
CID 110698462
ethyl 2-chloro-3-oxo-3-thiophen-2-ylpropanoate
CID 57214731
ethyl 1-(1-thiophen-2-ylcyclopentanecarbonyl)piperidine-4-carboxylate
CID 42435336

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-(1-thiophen-2-ylcyclopropyl)propanoate?
The IUPAC name of ethyl 3-oxo-2-(1-thiophen-2-ylcyclopropyl)propanoate (CID 19980429) is ethyl 3-oxo-2-(1-thiophen-2-ylcyclopropyl)propanoate.
What is the SMILES notation for ethyl 3-oxo-2-(1-thiophen-2-ylcyclopropyl)propanoate?
The canonical SMILES for ethyl 3-oxo-2-(1-thiophen-2-ylcyclopropyl)propanoate is CCOC(=O)C(C=O)C1(c2cccs2)CC1.
What is the InChIKey of ethyl 3-oxo-2-(1-thiophen-2-ylcyclopropyl)propanoate?
The InChIKey is UJHGMRSPGHWNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-2-15-11(14)9(8-13)12(5-6-12)10-4-3-7-16-10/h3-4,7-9H,2,5-6H2,1H3.
What are the key properties of ethyl 3-oxo-2-(1-thiophen-2-ylcyclopropyl)propanoate?
ethyl 3-oxo-2-(1-thiophen-2-ylcyclopropyl)propanoate has a molecular weight of 238.31 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-(1-thiophen-2-ylcyclopropyl)propanoate is sourced from PubChem (CID 19980429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).