(2Z)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one

C20H13NO5S — CID 1001262

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

(2Z)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one (PubChem CID 1001262) has the molecular formula C20H13NO5S and a molecular weight of 379.39 g/mol. Its IUPAC name is (2Z)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one.

Molecular Properties

• Compound Name: (2Z)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
• PubChem CID: 1001262
• Molecular Formula: C20H13NO5S
• Molecular Weight: 379.39 g/mol
• Exact Mass: 379.05
• IUPAC Name: (2Z)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
• SMILES: COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\Sc3ccccc3C2=O)o1
• InChI: InChI=1S/C20H13NO5S/c1-25-16-8-6-12(21(23)24)10-15(16)17-9-7-13(26-17)11-19-20(22)14-4-2-3-5-18(14)27-19/h2-11H,1H3/b19-11-
• InChIKey: CJNARFWTZFZHOB-ODLFYWEKSA-N
• XLogP: 5.19
• TPSA: 82.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	379.39
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one?

The IUPAC name of (2Z)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one (CID 1001262) is (2Z)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one.

What is the SMILES notation for (2Z)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one?

The canonical SMILES for (2Z)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one is COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\Sc3ccccc3C2=O)o1.

What is the InChIKey of (2Z)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one?

The InChIKey is CJNARFWTZFZHOB-ODLFYWEKSA-N. The full InChI is InChI=1S/C20H13NO5S/c1-25-16-8-6-12(21(23)24)10-15(16)17-9-7-13(26-17)11-19-20(22)14-4-2-3-5-18(14)27-19/h2-11H,1H3/b19-11-.

What are the key properties of (2Z)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one?

(2Z)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one has a molecular weight of 379.39 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 1001262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).