2-[(5-nitrofuran-2-yl)methylidene]-1-benzothiophen-3-one

C13H7NO4S — CID 74602388

IUPAC2-[(5-nitrofuran-2-yl)methylidene]-1-benzothiophen-3-one
SMILESO=C1C(=Cc2ccc([N+](=O)[O-])o2)Sc2ccccc21
InChIInChI=1S/C13H7NO4S/c15-13-9-3-1-2-4-10(9)19-11(13)7-8-5-6-12(18-8)14(16)17/h1-7H
InChIKeyRRVYVDIGDWIJML-UHFFFAOYSA-N
MW273.27 g/mol
LogP3.52
Rot. Bonds2

About 2-[(5-nitrofuran-2-yl)methylidene]-1-benzothiophen-3-one

2-[(5-nitrofuran-2-yl)methylidene]-1-benzothiophen-3-one (PubChem CID 74602388) has the molecular formula C13H7NO4S and a molecular weight of 273.27 g/mol. Its IUPAC name is 2-[(5-nitrofuran-2-yl)methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name2-[(5-nitrofuran-2-yl)methylidene]-1-benzothiophen-3-one
PubChem CID74602388
Molecular FormulaC13H7NO4S
Molecular Weight273.27 g/mol
Exact Mass273.01
IUPAC Name2-[(5-nitrofuran-2-yl)methylidene]-1-benzothiophen-3-one
SMILESO=C1C(=Cc2ccc([N+](=O)[O-])o2)Sc2ccccc21
InChIInChI=1S/C13H7NO4S/c15-13-9-3-1-2-4-10(9)19-11(13)7-8-5-6-12(18-8)14(16)17/h1-7H
InChIKeyRRVYVDIGDWIJML-UHFFFAOYSA-N
XLogP3.52
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_I(6)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-nitrofuran-2-yl)methylidene]-1-benzothiophen-3-one?
The IUPAC name of 2-[(5-nitrofuran-2-yl)methylidene]-1-benzothiophen-3-one (CID 74602388) is 2-[(5-nitrofuran-2-yl)methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for 2-[(5-nitrofuran-2-yl)methylidene]-1-benzothiophen-3-one?
The canonical SMILES for 2-[(5-nitrofuran-2-yl)methylidene]-1-benzothiophen-3-one is O=C1C(=Cc2ccc([N+](=O)[O-])o2)Sc2ccccc21.
What is the InChIKey of 2-[(5-nitrofuran-2-yl)methylidene]-1-benzothiophen-3-one?
The InChIKey is RRVYVDIGDWIJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7NO4S/c15-13-9-3-1-2-4-10(9)19-11(13)7-8-5-6-12(18-8)14(16)17/h1-7H.
What are the key properties of 2-[(5-nitrofuran-2-yl)methylidene]-1-benzothiophen-3-one?
2-[(5-nitrofuran-2-yl)methylidene]-1-benzothiophen-3-one has a molecular weight of 273.27 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-nitrofuran-2-yl)methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 74602388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).