ethyl (2S)-3-oxo-2-(thiophene-2-carbonyl)butanoate

C11H12O4S — CID 98044566

IUPACethyl (2S)-3-oxo-2-(thiophene-2-carbonyl)butanoate
SMILESCCOC(=O)[C@@H](C(C)=O)C(=O)c1cccs1
InChIInChI=1S/C11H12O4S/c1-3-15-11(14)9(7(2)12)10(13)8-5-4-6-16-8/h4-6,9H,3H2,1-2H3/t9-/m0/s1
InChIKeyGURISBRCVITOPA-VIFPVBQESA-N
MW240.28 g/mol
LogP1.70
Rot. Bonds5

About ethyl (2S)-3-oxo-2-(thiophene-2-carbonyl)butanoate

ethyl (2S)-3-oxo-2-(thiophene-2-carbonyl)butanoate (PubChem CID 98044566) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is ethyl (2S)-3-oxo-2-(thiophene-2-carbonyl)butanoate.

Molecular Properties

Compound Nameethyl (2S)-3-oxo-2-(thiophene-2-carbonyl)butanoate
PubChem CID98044566
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Nameethyl (2S)-3-oxo-2-(thiophene-2-carbonyl)butanoate
SMILESCCOC(=O)[C@@H](C(C)=O)C(=O)c1cccs1
InChIInChI=1S/C11H12O4S/c1-3-15-11(14)9(7(2)12)10(13)8-5-4-6-16-8/h4-6,9H,3H2,1-2H3/t9-/m0/s1
InChIKeyGURISBRCVITOPA-VIFPVBQESA-N
XLogP1.70
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate
CID 139814505
ethyl 2-chloro-3-oxo-3-thiophen-2-ylpropanoate
CID 57214731
ethyl 2-acetamido-3-oxo-3-thiophen-2-ylpropanoate
CID 139836661
ethyl 3-oxo-2-(thiophen-2-ylmethyl)butanoate
CID 19009734
ethyl (2R)-2-[4-[(2R)-2-ethoxycarbonyl-3-oxobutanoyl]benzoyl]-3-oxobutanoate
CID 98056291
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 2-(furan-2-carbonyl)-3-oxobutanoate
CID 2759235
ethyl 5-oxo-5-thiophen-2-ylpentanoate
CID 94259951
2-ethoxy-1-thiophen-2-ylethanone
CID 43799570

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-oxo-2-(thiophene-2-carbonyl)butanoate?
The IUPAC name of ethyl (2S)-3-oxo-2-(thiophene-2-carbonyl)butanoate (CID 98044566) is ethyl (2S)-3-oxo-2-(thiophene-2-carbonyl)butanoate.
What is the SMILES notation for ethyl (2S)-3-oxo-2-(thiophene-2-carbonyl)butanoate?
The canonical SMILES for ethyl (2S)-3-oxo-2-(thiophene-2-carbonyl)butanoate is CCOC(=O)[C@@H](C(C)=O)C(=O)c1cccs1.
What is the InChIKey of ethyl (2S)-3-oxo-2-(thiophene-2-carbonyl)butanoate?
The InChIKey is GURISBRCVITOPA-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12O4S/c1-3-15-11(14)9(7(2)12)10(13)8-5-4-6-16-8/h4-6,9H,3H2,1-2H3/t9-/m0/s1.
What are the key properties of ethyl (2S)-3-oxo-2-(thiophene-2-carbonyl)butanoate?
ethyl (2S)-3-oxo-2-(thiophene-2-carbonyl)butanoate has a molecular weight of 240.28 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-oxo-2-(thiophene-2-carbonyl)butanoate is sourced from PubChem (CID 98044566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).