methyl 5-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-1-benzothiophene-2-carboxylate

C24H18FNO4S — CID 69449106

About methyl 5-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-1-benzothiophene-2-carboxylate

methyl 5-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-1-benzothiophene-2-carboxylate (PubChem CID 69449106) has the molecular formula C24H18FNO4S and a molecular weight of 435.48 g/mol. Its IUPAC name is methyl 5-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-1-benzothiophene-2-carboxylate
• PubChem CID: 69449106
• Molecular Formula: C24H18FNO4S
• Molecular Weight: 435.48 g/mol
• Exact Mass: 435.09
• IUPAC Name: methyl 5-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-1-benzothiophene-2-carboxylate
• SMILES: COC(=O)c1cc2cc(C3=CC(=C4C(=O)Nc5cc(F)ccc54)OC3(C)C)ccc2s1
• InChI: InChI=1S/C24H18FNO4S/c1-24(2)16(12-4-7-19-13(8-12)9-20(31-19)23(28)29-3)11-18(30-24)21-15-6-5-14(25)10-17(15)26-22(21)27/h4-11H,1-3H3,(H,26,27)
• InChIKey: AXQIBTAXMCIKOF-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.48
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-1-benzothiophene-2-carboxylate?

The IUPAC name of methyl 5-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-1-benzothiophene-2-carboxylate (CID 69449106) is methyl 5-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-1-benzothiophene-2-carboxylate.

What is the SMILES notation for methyl 5-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-1-benzothiophene-2-carboxylate?

The canonical SMILES for methyl 5-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(C3=CC(=C4C(=O)Nc5cc(F)ccc54)OC3(C)C)ccc2s1.

What is the InChIKey of methyl 5-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-1-benzothiophene-2-carboxylate?

The InChIKey is AXQIBTAXMCIKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FNO4S/c1-24(2)16(12-4-7-19-13(8-12)9-20(31-19)23(28)29-3)11-18(30-24)21-15-6-5-14(25)10-17(15)26-22(21)27/h4-11H,1-3H3,(H,26,27).

What are the key properties of methyl 5-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-1-benzothiophene-2-carboxylate?

methyl 5-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-1-benzothiophene-2-carboxylate has a molecular weight of 435.48 g/mol, XLogP of 5.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 69449106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).