methyl 3-oxo-2-(thiophene-2-carbonyl)butanoate

C10H10O4S — CID 2760274

IUPACmethyl 3-oxo-2-(thiophene-2-carbonyl)butanoate
SMILESCOC(=O)C(C(C)=O)C(=O)c1cccs1
InChIInChI=1S/C10H10O4S/c1-6(11)8(10(13)14-2)9(12)7-4-3-5-15-7/h3-5,8H,1-2H3
InChIKeyZSKFIXMFIWJQKD-UHFFFAOYSA-N
MW226.25 g/mol
LogP1.31
Rot. Bonds4

About methyl 3-oxo-2-(thiophene-2-carbonyl)butanoate

methyl 3-oxo-2-(thiophene-2-carbonyl)butanoate (PubChem CID 2760274) has the molecular formula C10H10O4S and a molecular weight of 226.25 g/mol. Its IUPAC name is methyl 3-oxo-2-(thiophene-2-carbonyl)butanoate.

Molecular Properties

Compound Namemethyl 3-oxo-2-(thiophene-2-carbonyl)butanoate
PubChem CID2760274
Molecular FormulaC10H10O4S
Molecular Weight226.25 g/mol
Exact Mass226.03
IUPAC Namemethyl 3-oxo-2-(thiophene-2-carbonyl)butanoate
SMILESCOC(=O)C(C(C)=O)C(=O)c1cccs1
InChIInChI=1S/C10H10O4S/c1-6(11)8(10(13)14-2)9(12)7-4-3-5-15-7/h3-5,8H,1-2H3
InChIKeyZSKFIXMFIWJQKD-UHFFFAOYSA-N
XLogP1.31
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 51.31
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-2-(thiophene-2-carbonyl)butanoate?
The IUPAC name of methyl 3-oxo-2-(thiophene-2-carbonyl)butanoate (CID 2760274) is methyl 3-oxo-2-(thiophene-2-carbonyl)butanoate.
What is the SMILES notation for methyl 3-oxo-2-(thiophene-2-carbonyl)butanoate?
The canonical SMILES for methyl 3-oxo-2-(thiophene-2-carbonyl)butanoate is COC(=O)C(C(C)=O)C(=O)c1cccs1.
What is the InChIKey of methyl 3-oxo-2-(thiophene-2-carbonyl)butanoate?
The InChIKey is ZSKFIXMFIWJQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4S/c1-6(11)8(10(13)14-2)9(12)7-4-3-5-15-7/h3-5,8H,1-2H3.
What are the key properties of methyl 3-oxo-2-(thiophene-2-carbonyl)butanoate?
methyl 3-oxo-2-(thiophene-2-carbonyl)butanoate has a molecular weight of 226.25 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-(thiophene-2-carbonyl)butanoate is sourced from PubChem (CID 2760274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).