[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 4-nitrobenzoate

C20H11NO6S — CID 4297532

IUPAC[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 4-nitrobenzoate
SMILESO=C(Oc1ccc2c(c1)OC(=Cc1cccs1)C2=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H11NO6S/c22-19-16-8-7-14(10-17(16)27-18(19)11-15-2-1-9-28-15)26-20(23)12-3-5-13(6-4-12)21(24)25/h1-11H
InChIKeyIJPCXPPNHSBOEG-UHFFFAOYSA-N
MW393.38 g/mol
LogP4.49
Rot. Bonds4

About [3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 4-nitrobenzoate

[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 4-nitrobenzoate (PubChem CID 4297532) has the molecular formula C20H11NO6S and a molecular weight of 393.38 g/mol. Its IUPAC name is [3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 4-nitrobenzoate
PubChem CID4297532
Molecular FormulaC20H11NO6S
Molecular Weight393.38 g/mol
Exact Mass393.03
IUPAC Name[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 4-nitrobenzoate
SMILESO=C(Oc1ccc2c(c1)OC(=Cc1cccs1)C2=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H11NO6S/c22-19-16-8-7-14(10-17(16)27-18(19)11-15-2-1-9-28-15)26-20(23)12-3-5-13(6-4-12)21(24)25/h1-11H
InChIKeyIJPCXPPNHSBOEG-UHFFFAOYSA-N
XLogP4.49
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(2E)-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate
CID 2020684
[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate
CID 19260877
[2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate
CID 3967359
[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2-methylpropanoate
CID 6315105
(2-cinnamylidene-3-oxo-1-benzofuran-6-yl) 4-nitrobenzoate
CID 5033383
[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 5264094
[(2E)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 945808
[(2Z)-2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 19260890
2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide
CID 5266418
[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 4551297
[(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 6229008
[(2E)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 2010438

Frequently Asked Questions

What is the IUPAC name of [3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 4-nitrobenzoate?
The IUPAC name of [3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 4-nitrobenzoate (CID 4297532) is [3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 4-nitrobenzoate.
What is the SMILES notation for [3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 4-nitrobenzoate?
The canonical SMILES for [3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 4-nitrobenzoate is O=C(Oc1ccc2c(c1)OC(=Cc1cccs1)C2=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 4-nitrobenzoate?
The InChIKey is IJPCXPPNHSBOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11NO6S/c22-19-16-8-7-14(10-17(16)27-18(19)11-15-2-1-9-28-15)26-20(23)12-3-5-13(6-4-12)21(24)25/h1-11H.
What are the key properties of [3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 4-nitrobenzoate?
[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 4-nitrobenzoate has a molecular weight of 393.38 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 4-nitrobenzoate is sourced from PubChem (CID 4297532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).