ethyl 5-[(E)-but-2-enoyl]thiophene-2-carboxylate

C11H12O3S — CID 146010349

IUPACethyl 5-[(E)-but-2-enoyl]thiophene-2-carboxylate
SMILESC/C=C/C(=O)c1ccc(C(=O)OCC)s1
InChIInChI=1S/C11H12O3S/c1-3-5-8(12)9-6-7-10(15-9)11(13)14-4-2/h3,5-7H,4H2,1-2H3/b5-3+
InChIKeyMRJIIEWMEBNLJH-HWKANZROSA-N
MW224.28 g/mol
LogP2.68
Rot. Bonds4

About ethyl 5-[(E)-but-2-enoyl]thiophene-2-carboxylate

ethyl 5-[(E)-but-2-enoyl]thiophene-2-carboxylate (PubChem CID 146010349) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is ethyl 5-[(E)-but-2-enoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-but-2-enoyl]thiophene-2-carboxylate
PubChem CID146010349
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Nameethyl 5-[(E)-but-2-enoyl]thiophene-2-carboxylate
SMILESC/C=C/C(=O)c1ccc(C(=O)OCC)s1
InChIInChI=1S/C11H12O3S/c1-3-5-8(12)9-6-7-10(15-9)11(13)14-4-2/h3,5-7H,4H2,1-2H3/b5-3+
InChIKeyMRJIIEWMEBNLJH-HWKANZROSA-N
XLogP2.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-but-2-enoyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-[(E)-but-2-enoyl]thiophene-2-carboxylate (CID 146010349) is ethyl 5-[(E)-but-2-enoyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-but-2-enoyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(E)-but-2-enoyl]thiophene-2-carboxylate is C/C=C/C(=O)c1ccc(C(=O)OCC)s1.
What is the InChIKey of ethyl 5-[(E)-but-2-enoyl]thiophene-2-carboxylate?
The InChIKey is MRJIIEWMEBNLJH-HWKANZROSA-N. The full InChI is InChI=1S/C11H12O3S/c1-3-5-8(12)9-6-7-10(15-9)11(13)14-4-2/h3,5-7H,4H2,1-2H3/b5-3+.
What are the key properties of ethyl 5-[(E)-but-2-enoyl]thiophene-2-carboxylate?
ethyl 5-[(E)-but-2-enoyl]thiophene-2-carboxylate has a molecular weight of 224.28 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-but-2-enoyl]thiophene-2-carboxylate is sourced from PubChem (CID 146010349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).