ethyl 4-[5-(3-oxo-3-thiophen-2-ylprop-1-enyl)furan-2-yl]benzoate

C20H16O4S — CID 4736129

IUPACethyl 4-[5-(3-oxo-3-thiophen-2-ylprop-1-enyl)furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C=CC(=O)c3cccs3)o2)cc1
InChIInChI=1S/C20H16O4S/c1-2-23-20(22)15-7-5-14(6-8-15)18-12-10-16(24-18)9-11-17(21)19-4-3-13-25-19/h3-13H,2H2,1H3
InChIKeyDFHFKLOLBSJNRU-UHFFFAOYSA-N
MW352.41 g/mol
LogP5.08
Rot. Bonds6

About ethyl 4-[5-(3-oxo-3-thiophen-2-ylprop-1-enyl)furan-2-yl]benzoate

ethyl 4-[5-(3-oxo-3-thiophen-2-ylprop-1-enyl)furan-2-yl]benzoate (PubChem CID 4736129) has the molecular formula C20H16O4S and a molecular weight of 352.41 g/mol. Its IUPAC name is ethyl 4-[5-(3-oxo-3-thiophen-2-ylprop-1-enyl)furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-(3-oxo-3-thiophen-2-ylprop-1-enyl)furan-2-yl]benzoate
PubChem CID4736129
Molecular FormulaC20H16O4S
Molecular Weight352.41 g/mol
Exact Mass352.08
IUPAC Nameethyl 4-[5-(3-oxo-3-thiophen-2-ylprop-1-enyl)furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C=CC(=O)c3cccs3)o2)cc1
InChIInChI=1S/C20H16O4S/c1-2-23-20(22)15-7-5-14(6-8-15)18-12-10-16(24-18)9-11-17(21)19-4-3-13-25-19/h3-13H,2H2,1H3
InChIKeyDFHFKLOLBSJNRU-UHFFFAOYSA-N
XLogP5.08
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.41
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[5-(3-oxo-3-thiophen-2-ylprop-1-enyl)furan-2-yl]benzoate with MolForge

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Related Compounds

ethyl 4-[5-[3-(4-methylphenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 4736125
ethyl 4-[5-[3-(3-benzamidophenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 4736135
(E)-3-[5-(3-chlorophenyl)furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one
CID 5344040
ethyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate
CID 50887305
ethyl 4-[5-[(E)-3-oxo-3-[3-(tetrazol-1-yl)phenyl]prop-1-enyl]furan-2-yl]benzoate
CID 8814170
ethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate
CID 5343083
ethyl 4-(1-thiophen-2-ylprop-1-enyl)benzoate
CID 90711977
ethyl 4-[5-[(Z)-2-nitroprop-1-enyl]furan-2-yl]benzoate
CID 685583
3-(5-iodofuran-2-yl)-1-thiophen-2-ylprop-2-en-1-one
CID 2892037
ethyl 4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoate
CID 9058207
ethyl 4-[5-[(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 840770
ethyl 4-[5-[(E)-2-cyano-2-phenylethenyl]furan-2-yl]benzoate
CID 126365236

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(3-oxo-3-thiophen-2-ylprop-1-enyl)furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-(3-oxo-3-thiophen-2-ylprop-1-enyl)furan-2-yl]benzoate (CID 4736129) is ethyl 4-[5-(3-oxo-3-thiophen-2-ylprop-1-enyl)furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-(3-oxo-3-thiophen-2-ylprop-1-enyl)furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-(3-oxo-3-thiophen-2-ylprop-1-enyl)furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(C=CC(=O)c3cccs3)o2)cc1.
What is the InChIKey of ethyl 4-[5-(3-oxo-3-thiophen-2-ylprop-1-enyl)furan-2-yl]benzoate?
The InChIKey is DFHFKLOLBSJNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O4S/c1-2-23-20(22)15-7-5-14(6-8-15)18-12-10-16(24-18)9-11-17(21)19-4-3-13-25-19/h3-13H,2H2,1H3.
What are the key properties of ethyl 4-[5-(3-oxo-3-thiophen-2-ylprop-1-enyl)furan-2-yl]benzoate?
ethyl 4-[5-(3-oxo-3-thiophen-2-ylprop-1-enyl)furan-2-yl]benzoate has a molecular weight of 352.41 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(3-oxo-3-thiophen-2-ylprop-1-enyl)furan-2-yl]benzoate is sourced from PubChem (CID 4736129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).