ethyl 3-formamido-4-oxo-4-thiophen-3-ylbutanoate

C11H13NO4S — CID 59384486

IUPACethyl 3-formamido-4-oxo-4-thiophen-3-ylbutanoate
SMILESCCOC(=O)CC(NC=O)C(=O)c1ccsc1
InChIInChI=1S/C11H13NO4S/c1-2-16-10(14)5-9(12-7-13)11(15)8-3-4-17-6-8/h3-4,6-7,9H,2,5H2,1H3,(H,12,13)
InChIKeyRLCFBWXPJKIXFH-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.00
Rot. Bonds7

About ethyl 3-formamido-4-oxo-4-thiophen-3-ylbutanoate

ethyl 3-formamido-4-oxo-4-thiophen-3-ylbutanoate (PubChem CID 59384486) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is ethyl 3-formamido-4-oxo-4-thiophen-3-ylbutanoate.

Molecular Properties

Compound Nameethyl 3-formamido-4-oxo-4-thiophen-3-ylbutanoate
PubChem CID59384486
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Nameethyl 3-formamido-4-oxo-4-thiophen-3-ylbutanoate
SMILESCCOC(=O)CC(NC=O)C(=O)c1ccsc1
InChIInChI=1S/C11H13NO4S/c1-2-16-10(14)5-9(12-7-13)11(15)8-3-4-17-6-8/h3-4,6-7,9H,2,5H2,1H3,(H,12,13)
InChIKeyRLCFBWXPJKIXFH-UHFFFAOYSA-N
XLogP1.00
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-formamido-4-oxo-4-thiophen-3-ylbutanoate?
The IUPAC name of ethyl 3-formamido-4-oxo-4-thiophen-3-ylbutanoate (CID 59384486) is ethyl 3-formamido-4-oxo-4-thiophen-3-ylbutanoate.
What is the SMILES notation for ethyl 3-formamido-4-oxo-4-thiophen-3-ylbutanoate?
The canonical SMILES for ethyl 3-formamido-4-oxo-4-thiophen-3-ylbutanoate is CCOC(=O)CC(NC=O)C(=O)c1ccsc1.
What is the InChIKey of ethyl 3-formamido-4-oxo-4-thiophen-3-ylbutanoate?
The InChIKey is RLCFBWXPJKIXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-2-16-10(14)5-9(12-7-13)11(15)8-3-4-17-6-8/h3-4,6-7,9H,2,5H2,1H3,(H,12,13).
What are the key properties of ethyl 3-formamido-4-oxo-4-thiophen-3-ylbutanoate?
ethyl 3-formamido-4-oxo-4-thiophen-3-ylbutanoate has a molecular weight of 255.29 g/mol, XLogP of 1.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-formamido-4-oxo-4-thiophen-3-ylbutanoate is sourced from PubChem (CID 59384486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).