ethyl 2-[[(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate

C18H16O5S — CID 5423639

IUPACethyl 2-[[(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
SMILESCCOC(=O)COc1ccc2c(c1)O/C(=C\c1sccc1C)C2=O
InChIInChI=1S/C18H16O5S/c1-3-21-17(19)10-22-12-4-5-13-14(8-12)23-15(18(13)20)9-16-11(2)6-7-24-16/h4-9H,3,10H2,1-2H3/b15-9-
InChIKeyAEQODJXVBDUJLE-DHDCSXOGSA-N
MW344.39 g/mol
LogP3.61
Rot. Bonds5

About ethyl 2-[[(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate

ethyl 2-[[(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate (PubChem CID 5423639) has the molecular formula C18H16O5S and a molecular weight of 344.39 g/mol. Its IUPAC name is ethyl 2-[[(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
PubChem CID5423639
Molecular FormulaC18H16O5S
Molecular Weight344.39 g/mol
Exact Mass344.07
IUPAC Nameethyl 2-[[(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
SMILESCCOC(=O)COc1ccc2c(c1)O/C(=C\c1sccc1C)C2=O
InChIInChI=1S/C18H16O5S/c1-3-21-17(19)10-22-12-4-5-13-14(8-12)23-15(18(13)20)9-16-11(2)6-7-24-16/h4-9H,3,10H2,1-2H3/b15-9-
InChIKeyAEQODJXVBDUJLE-DHDCSXOGSA-N
XLogP3.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate with MolForge

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Related Compounds

ethyl 2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetate
CID 6316307
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
CID 4037384
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
CID 6520060
ethyl 2-[[2-[(2-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 943301
ethyl 2-[[(2Z)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 6316303
ethyl 2-[[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 6316305
(2E)-6-[(2,5-dimethylphenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
CID 2011537
(2Z)-6-[(4-fluorophenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
CID 2027249
[(2E)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 2025162
[(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate
CID 2007971
(2Z)-6-[(2-fluorophenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
CID 6517815
[2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
CID 3901208

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate?
The IUPAC name of ethyl 2-[[(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate (CID 5423639) is ethyl 2-[[(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate?
The canonical SMILES for ethyl 2-[[(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate is CCOC(=O)COc1ccc2c(c1)O/C(=C\c1sccc1C)C2=O.
What is the InChIKey of ethyl 2-[[(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate?
The InChIKey is AEQODJXVBDUJLE-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H16O5S/c1-3-21-17(19)10-22-12-4-5-13-14(8-12)23-15(18(13)20)9-16-11(2)6-7-24-16/h4-9H,3,10H2,1-2H3/b15-9-.
What are the key properties of ethyl 2-[[(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate?
ethyl 2-[[(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate has a molecular weight of 344.39 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate is sourced from PubChem (CID 5423639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).