ethyl (E)-2-benzoyl-4-oxo-4-thiophen-3-ylbut-2-enoate

C17H14O4S — CID 139037702

IUPACethyl (E)-2-benzoyl-4-oxo-4-thiophen-3-ylbut-2-enoate
SMILESCCOC(=O)/C(=C/C(=O)c1ccsc1)C(=O)c1ccccc1
InChIInChI=1S/C17H14O4S/c1-2-21-17(20)14(10-15(18)13-8-9-22-11-13)16(19)12-6-4-3-5-7-12/h3-11H,2H2,1H3/b14-10+
InChIKeyFNXKCIILPYAXLW-GXDHUFHOSA-N
MW314.36 g/mol
LogP3.30
Rot. Bonds6

About ethyl (E)-2-benzoyl-4-oxo-4-thiophen-3-ylbut-2-enoate

ethyl (E)-2-benzoyl-4-oxo-4-thiophen-3-ylbut-2-enoate (PubChem CID 139037702) has the molecular formula C17H14O4S and a molecular weight of 314.36 g/mol. Its IUPAC name is ethyl (E)-2-benzoyl-4-oxo-4-thiophen-3-ylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-benzoyl-4-oxo-4-thiophen-3-ylbut-2-enoate
PubChem CID139037702
Molecular FormulaC17H14O4S
Molecular Weight314.36 g/mol
Exact Mass314.06
IUPAC Nameethyl (E)-2-benzoyl-4-oxo-4-thiophen-3-ylbut-2-enoate
SMILESCCOC(=O)/C(=C/C(=O)c1ccsc1)C(=O)c1ccccc1
InChIInChI=1S/C17H14O4S/c1-2-21-17(20)14(10-15(18)13-8-9-22-11-13)16(19)12-6-4-3-5-7-12/h3-11H,2H2,1H3/b14-10+
InChIKeyFNXKCIILPYAXLW-GXDHUFHOSA-N
XLogP3.30
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-benzoyl-4-oxo-4-thiophen-3-ylbut-2-enoate?
The IUPAC name of ethyl (E)-2-benzoyl-4-oxo-4-thiophen-3-ylbut-2-enoate (CID 139037702) is ethyl (E)-2-benzoyl-4-oxo-4-thiophen-3-ylbut-2-enoate.
What is the SMILES notation for ethyl (E)-2-benzoyl-4-oxo-4-thiophen-3-ylbut-2-enoate?
The canonical SMILES for ethyl (E)-2-benzoyl-4-oxo-4-thiophen-3-ylbut-2-enoate is CCOC(=O)/C(=C/C(=O)c1ccsc1)C(=O)c1ccccc1.
What is the InChIKey of ethyl (E)-2-benzoyl-4-oxo-4-thiophen-3-ylbut-2-enoate?
The InChIKey is FNXKCIILPYAXLW-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H14O4S/c1-2-21-17(20)14(10-15(18)13-8-9-22-11-13)16(19)12-6-4-3-5-7-12/h3-11H,2H2,1H3/b14-10+.
What are the key properties of ethyl (E)-2-benzoyl-4-oxo-4-thiophen-3-ylbut-2-enoate?
ethyl (E)-2-benzoyl-4-oxo-4-thiophen-3-ylbut-2-enoate has a molecular weight of 314.36 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-benzoyl-4-oxo-4-thiophen-3-ylbut-2-enoate is sourced from PubChem (CID 139037702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).