[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-thiophen-2-ylacetate

C26H25NO4S — CID 95021196

IUPAC[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-thiophen-2-ylacetate
SMILESCCN(CC)c1ccc(/C=C2\Oc3c(ccc(OC(=O)Cc4cccs4)c3C)C2=O)cc1
InChIInChI=1S/C26H25NO4S/c1-4-27(5-2)19-10-8-18(9-11-19)15-23-25(29)21-12-13-22(17(3)26(21)31-23)30-24(28)16-20-7-6-14-32-20/h6-15H,4-5,16H2,1-3H3/b23-15-
InChIKeyXBHZABISACMRLR-HAHDFKILSA-N
MW447.56 g/mol
LogP5.67
Rot. Bonds7

About [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-thiophen-2-ylacetate

[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-thiophen-2-ylacetate (PubChem CID 95021196) has the molecular formula C26H25NO4S and a molecular weight of 447.56 g/mol. Its IUPAC name is [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-thiophen-2-ylacetate.

Molecular Properties

Compound Name[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-thiophen-2-ylacetate
PubChem CID95021196
Molecular FormulaC26H25NO4S
Molecular Weight447.56 g/mol
Exact Mass447.15
IUPAC Name[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-thiophen-2-ylacetate
SMILESCCN(CC)c1ccc(/C=C2\Oc3c(ccc(OC(=O)Cc4cccs4)c3C)C2=O)cc1
InChIInChI=1S/C26H25NO4S/c1-4-27(5-2)19-10-8-18(9-11-19)15-23-25(29)21-12-13-22(17(3)26(21)31-23)30-24(28)16-20-7-6-14-32-20/h6-15H,4-5,16H2,1-3H3/b23-15-
InChIKeyXBHZABISACMRLR-HAHDFKILSA-N
XLogP5.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-thiophen-2-ylacetate with MolForge

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Related Compounds

[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-methoxyacetate
CID 95021226
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chlorobenzoate
CID 95018328
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate
CID 95018322
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 95018331
prop-2-enyl 2-[[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 95023403
(2Z)-6-[(2-chloro-4-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-1-benzofuran-3-one
CID 95023394
[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 4887897
(2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-1-benzofuran-3-one
CID 95398841
ethyl 2-[[(2Z)-2-benzylidene-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275249
[(2Z)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
CID 110274219
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 95015810
[(2Z)-2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloropropanoate
CID 110274536

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-thiophen-2-ylacetate?
The IUPAC name of [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-thiophen-2-ylacetate (CID 95021196) is [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-thiophen-2-ylacetate.
What is the SMILES notation for [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-thiophen-2-ylacetate?
The canonical SMILES for [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-thiophen-2-ylacetate is CCN(CC)c1ccc(/C=C2\Oc3c(ccc(OC(=O)Cc4cccs4)c3C)C2=O)cc1.
What is the InChIKey of [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-thiophen-2-ylacetate?
The InChIKey is XBHZABISACMRLR-HAHDFKILSA-N. The full InChI is InChI=1S/C26H25NO4S/c1-4-27(5-2)19-10-8-18(9-11-19)15-23-25(29)21-12-13-22(17(3)26(21)31-23)30-24(28)16-20-7-6-14-32-20/h6-15H,4-5,16H2,1-3H3/b23-15-.
What are the key properties of [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-thiophen-2-ylacetate?
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-thiophen-2-ylacetate has a molecular weight of 447.56 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-thiophen-2-ylacetate is sourced from PubChem (CID 95021196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).