ethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate

C14H12O4S2 — CID 139814505

IUPACethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate
SMILESCCOC(=O)C(C(=O)c1cccs1)C(=O)c1cccs1
InChIInChI=1S/C14H12O4S2/c1-2-18-14(17)11(12(15)9-5-3-7-19-9)13(16)10-6-4-8-20-10/h3-8,11H,2H2,1H3
InChIKeyLHAHSJCRKSKSCU-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.05
Rot. Bonds6

About ethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate

ethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate (PubChem CID 139814505) has the molecular formula C14H12O4S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is ethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Nameethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate
PubChem CID139814505
Molecular FormulaC14H12O4S2
Molecular Weight308.38 g/mol
Exact Mass308.02
IUPAC Nameethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate
SMILESCCOC(=O)C(C(=O)c1cccs1)C(=O)c1cccs1
InChIInChI=1S/C14H12O4S2/c1-2-18-14(17)11(12(15)9-5-3-7-19-9)13(16)10-6-4-8-20-10/h3-8,11H,2H2,1H3
InChIKeyLHAHSJCRKSKSCU-UHFFFAOYSA-N
XLogP3.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-3-oxo-2-(thiophene-2-carbonyl)butanoate
CID 98044566
ethyl 2-chloro-3-oxo-3-thiophen-2-ylpropanoate
CID 57214731
ethyl 2-acetamido-3-oxo-3-thiophen-2-ylpropanoate
CID 139836661
diethyl 2-(thiophene-2-carbonylamino)propanedioate
CID 43409057
2-propyl-1,3-dithiophen-2-ylpropane-1,3-dione
CID 132603517
2,3-dibutyl-1,4-dithiophen-2-ylbutane-1,4-dione
CID 3628681
ethoxycarbonyl thiophene-2-carboxylate
CID 174341165
ethyl 3-oxo-2-(thiophen-2-ylmethyl)butanoate
CID 19009734
ethyl 5-oxo-5-thiophen-2-ylpentanoate
CID 94259951
2-ethoxy-1-thiophen-2-ylethanone
CID 43799570
1-thiophen-2-ylpropan-1-one
CID 26179
ethyl (2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoate
CID 125041848

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate?
The IUPAC name of ethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate (CID 139814505) is ethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate.
What is the SMILES notation for ethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate?
The canonical SMILES for ethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate is CCOC(=O)C(C(=O)c1cccs1)C(=O)c1cccs1.
What is the InChIKey of ethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate?
The InChIKey is LHAHSJCRKSKSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4S2/c1-2-18-14(17)11(12(15)9-5-3-7-19-9)13(16)10-6-4-8-20-10/h3-8,11H,2H2,1H3.
What are the key properties of ethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate?
ethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate has a molecular weight of 308.38 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 139814505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).