2-(2-methylcyclopent-2-en-1-yl)but-3-yn-2-yl 4-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate

C26H25O2S+ — CID 169051381

About 2-(2-methylcyclopent-2-en-1-yl)but-3-yn-2-yl 4-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate

2-(2-methylcyclopent-2-en-1-yl)but-3-yn-2-yl 4-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate (PubChem CID 169051381) has the molecular formula C26H25O2S+ and a molecular weight of 401.55 g/mol. Its IUPAC name is 2-(2-methylcyclopent-2-en-1-yl)but-3-yn-2-yl 4-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate.

Molecular Properties

• Compound Name: 2-(2-methylcyclopent-2-en-1-yl)but-3-yn-2-yl 4-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate
• PubChem CID: 169051381
• Molecular Formula: C26H25O2S+
• Molecular Weight: 401.55 g/mol
• Exact Mass: 401.16
• IUPAC Name: 2-(2-methylcyclopent-2-en-1-yl)but-3-yn-2-yl 4-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate
• SMILES: C#CC(C)(OC(=O)c1ccc(-[s+]2c(C)cc3ccccc32)cc1)C1CCC=C1C
• InChI: InChI=1S/C26H25O2S/c1-5-26(4,23-11-8-9-18(23)2)28-25(27)20-13-15-22(16-14-20)29-19(3)17-21-10-6-7-12-24(21)29/h1,6-7,9-10,12-17,23H,8,11H2,2-4H3/q+1
• InChIKey: JXWWJOYQVJLMKC-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.55
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylcyclopent-2-en-1-yl)but-3-yn-2-yl 4-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate?

The IUPAC name of 2-(2-methylcyclopent-2-en-1-yl)but-3-yn-2-yl 4-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate (CID 169051381) is 2-(2-methylcyclopent-2-en-1-yl)but-3-yn-2-yl 4-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate.

What is the SMILES notation for 2-(2-methylcyclopent-2-en-1-yl)but-3-yn-2-yl 4-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate?

The canonical SMILES for 2-(2-methylcyclopent-2-en-1-yl)but-3-yn-2-yl 4-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate is C#CC(C)(OC(=O)c1ccc(-[s+]2c(C)cc3ccccc32)cc1)C1CCC=C1C.

What is the InChIKey of 2-(2-methylcyclopent-2-en-1-yl)but-3-yn-2-yl 4-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate?

The InChIKey is JXWWJOYQVJLMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25O2S/c1-5-26(4,23-11-8-9-18(23)2)28-25(27)20-13-15-22(16-14-20)29-19(3)17-21-10-6-7-12-24(21)29/h1,6-7,9-10,12-17,23H,8,11H2,2-4H3/q+1.

What are the key properties of 2-(2-methylcyclopent-2-en-1-yl)but-3-yn-2-yl 4-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate?

2-(2-methylcyclopent-2-en-1-yl)but-3-yn-2-yl 4-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate has a molecular weight of 401.55 g/mol, XLogP of 6.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methylcyclopent-2-en-1-yl)but-3-yn-2-yl 4-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate is sourced from PubChem (CID 169051381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).