ethyl 3-benzoyl-4-oxo-4-phenyl-2-thiophen-3-ylbutanoate

C23H20O4S — CID 172994244

IUPACethyl 3-benzoyl-4-oxo-4-phenyl-2-thiophen-3-ylbutanoate
SMILESCCOC(=O)C(c1ccsc1)C(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C23H20O4S/c1-2-27-23(26)19(18-13-14-28-15-18)20(21(24)16-9-5-3-6-10-16)22(25)17-11-7-4-8-12-17/h3-15,19-20H,2H2,1H3
InChIKeyCISOZGAWUDJLDP-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.78
Rot. Bonds8

About ethyl 3-benzoyl-4-oxo-4-phenyl-2-thiophen-3-ylbutanoate

ethyl 3-benzoyl-4-oxo-4-phenyl-2-thiophen-3-ylbutanoate (PubChem CID 172994244) has the molecular formula C23H20O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is ethyl 3-benzoyl-4-oxo-4-phenyl-2-thiophen-3-ylbutanoate.

Molecular Properties

Compound Nameethyl 3-benzoyl-4-oxo-4-phenyl-2-thiophen-3-ylbutanoate
PubChem CID172994244
Molecular FormulaC23H20O4S
Molecular Weight392.48 g/mol
Exact Mass392.11
IUPAC Nameethyl 3-benzoyl-4-oxo-4-phenyl-2-thiophen-3-ylbutanoate
SMILESCCOC(=O)C(c1ccsc1)C(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C23H20O4S/c1-2-27-23(26)19(18-13-14-28-15-18)20(21(24)16-9-5-3-6-10-16)22(25)17-11-7-4-8-12-17/h3-15,19-20H,2H2,1H3
InChIKeyCISOZGAWUDJLDP-UHFFFAOYSA-N
XLogP4.78
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.78
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 2-thiophen-3-ylbutanoate
CID 12577566
ethyl 3-pyridin-2-yl-3-thiophen-3-ylpropanoate
CID 11021653
ethyl (Z,3R)-2-benzoyl-4-oxo-3,6-diphenylhept-5-enoate
CID 134842010
ethyl 2-(ethylamino)-2-thiophen-3-ylacetate
CID 60785866
ethyl 2-benzoyl-3-methylpent-4-enoate
CID 11447973
ethyl 2-benzoyl-3,5-dimethyl-4-oxohex-5-enoate
CID 15882365
ethyl 2-(2-methylanilino)-2-thiophen-3-ylacetate
CID 54889988
ethyl (2R)-2-fluoro-3-oxo-3-phenylpropanoate
CID 98056042
ethyl 2-benzoyl-4-oxopentanoate
CID 14689358
ethyl (3S)-3-amino-3-thiophen-3-ylpropanoate
CID 29059787
4-phenyl-3-thiophen-3-ylpentan-2-one
CID 174672241
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzoyl-4-oxo-4-phenyl-2-thiophen-3-ylbutanoate?
The IUPAC name of ethyl 3-benzoyl-4-oxo-4-phenyl-2-thiophen-3-ylbutanoate (CID 172994244) is ethyl 3-benzoyl-4-oxo-4-phenyl-2-thiophen-3-ylbutanoate.
What is the SMILES notation for ethyl 3-benzoyl-4-oxo-4-phenyl-2-thiophen-3-ylbutanoate?
The canonical SMILES for ethyl 3-benzoyl-4-oxo-4-phenyl-2-thiophen-3-ylbutanoate is CCOC(=O)C(c1ccsc1)C(C(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of ethyl 3-benzoyl-4-oxo-4-phenyl-2-thiophen-3-ylbutanoate?
The InChIKey is CISOZGAWUDJLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O4S/c1-2-27-23(26)19(18-13-14-28-15-18)20(21(24)16-9-5-3-6-10-16)22(25)17-11-7-4-8-12-17/h3-15,19-20H,2H2,1H3.
What are the key properties of ethyl 3-benzoyl-4-oxo-4-phenyl-2-thiophen-3-ylbutanoate?
ethyl 3-benzoyl-4-oxo-4-phenyl-2-thiophen-3-ylbutanoate has a molecular weight of 392.48 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzoyl-4-oxo-4-phenyl-2-thiophen-3-ylbutanoate is sourced from PubChem (CID 172994244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).