2-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one

C21H15NO5S — CID 75575234

IUPAC2-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
SMILESCCOc1ccc(-c2ccc(C=C3Sc4ccccc4C3=O)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H15NO5S/c1-2-26-18-9-7-13(11-16(18)22(24)25)17-10-8-14(27-17)12-20-21(23)15-5-3-4-6-19(15)28-20/h3-12H,2H2,1H3
InChIKeyZWVVKSNKIYPRQL-UHFFFAOYSA-N
MW393.42 g/mol
LogP5.58
Rot. Bonds5

About 2-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one

2-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one (PubChem CID 75575234) has the molecular formula C21H15NO5S and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name2-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
PubChem CID75575234
Molecular FormulaC21H15NO5S
Molecular Weight393.42 g/mol
Exact Mass393.07
IUPAC Name2-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
SMILESCCOc1ccc(-c2ccc(C=C3Sc4ccccc4C3=O)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H15NO5S/c1-2-26-18-9-7-13(11-16(18)22(24)25)17-10-8-14(27-17)12-20-21(23)15-5-3-4-6-19(15)28-20/h3-12H,2H2,1H3
InChIKeyZWVVKSNKIYPRQL-UHFFFAOYSA-N
XLogP5.58
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.42
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze 2-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one?
The IUPAC name of 2-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one (CID 75575234) is 2-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for 2-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one?
The canonical SMILES for 2-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one is CCOc1ccc(-c2ccc(C=C3Sc4ccccc4C3=O)o2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one?
The InChIKey is ZWVVKSNKIYPRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO5S/c1-2-26-18-9-7-13(11-16(18)22(24)25)17-10-8-14(27-17)12-20-21(23)15-5-3-4-6-19(15)28-20/h3-12H,2H2,1H3.
What are the key properties of 2-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one?
2-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one has a molecular weight of 393.42 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 75575234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).