2-[[2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-4-methylsulfanylbutanoic acid

C24H25NO8S — CID 4966045

About 2-[[2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 4966045) has the molecular formula C24H25NO8S and a molecular weight of 487.53 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 4966045
• Molecular Formula: C24H25NO8S
• Molecular Weight: 487.53 g/mol
• Exact Mass: 487.13
• IUPAC Name: 2-[[2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: COc1cccc(C=C2Oc3cc(OCC(=O)NC(CCSC)C(=O)O)ccc3C2=O)c1OC
• InChI: InChI=1S/C24H25NO8S/c1-30-18-6-4-5-14(23(18)31-2)11-20-22(27)16-8-7-15(12-19(16)33-20)32-13-21(26)25-17(24(28)29)9-10-34-3/h4-8,11-12,17H,9-10,13H2,1-3H3,(H,25,26)(H,28,29)
• InChIKey: ALWVJGZIYSIJGR-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 120.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.53
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-4-methylsulfanylbutanoic acid (CID 4966045) is 2-[[2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-4-methylsulfanylbutanoic acid is COc1cccc(C=C2Oc3cc(OCC(=O)NC(CCSC)C(=O)O)ccc3C2=O)c1OC.

What is the InChIKey of 2-[[2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is ALWVJGZIYSIJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO8S/c1-30-18-6-4-5-14(23(18)31-2)11-20-22(27)16-8-7-15(12-19(16)33-20)32-13-21(26)25-17(24(28)29)9-10-34-3/h4-8,11-12,17H,9-10,13H2,1-3H3,(H,25,26)(H,28,29).

What are the key properties of 2-[[2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-4-methylsulfanylbutanoic acid?

2-[[2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 487.53 g/mol, XLogP of 3.02, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 4966045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).