7-[5-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2-methyl-4-oxocyclopent-2-en-1-yl]heptanoic acid

C24H30O4S — CID 77165238

About 7-[5-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2-methyl-4-oxocyclopent-2-en-1-yl]heptanoic acid

7-[5-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2-methyl-4-oxocyclopent-2-en-1-yl]heptanoic acid (PubChem CID 77165238) has the molecular formula C24H30O4S and a molecular weight of 414.57 g/mol. Its IUPAC name is 7-[5-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2-methyl-4-oxocyclopent-2-en-1-yl]heptanoic acid.

Molecular Properties

• Compound Name: 7-[5-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2-methyl-4-oxocyclopent-2-en-1-yl]heptanoic acid
• PubChem CID: 77165238
• Molecular Formula: C24H30O4S
• Molecular Weight: 414.57 g/mol
• Exact Mass: 414.19
• IUPAC Name: 7-[5-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2-methyl-4-oxocyclopent-2-en-1-yl]heptanoic acid
• SMILES: CC1=CC(=O)C(CCC(O)c2cc3ccccc3s2)C1CCCCCCC(=O)O
• InChI: InChI=1S/C24H30O4S/c1-16-14-21(26)19(18(16)9-4-2-3-5-11-24(27)28)12-13-20(25)23-15-17-8-6-7-10-22(17)29-23/h6-8,10,14-15,18-20,25H,2-5,9,11-13H2,1H3,(H,27,28)
• InChIKey: AOZGRHQSHHPIAP-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.57
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[5-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2-methyl-4-oxocyclopent-2-en-1-yl]heptanoic acid?

The IUPAC name of 7-[5-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2-methyl-4-oxocyclopent-2-en-1-yl]heptanoic acid (CID 77165238) is 7-[5-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2-methyl-4-oxocyclopent-2-en-1-yl]heptanoic acid.

What is the SMILES notation for 7-[5-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2-methyl-4-oxocyclopent-2-en-1-yl]heptanoic acid?

The canonical SMILES for 7-[5-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2-methyl-4-oxocyclopent-2-en-1-yl]heptanoic acid is CC1=CC(=O)C(CCC(O)c2cc3ccccc3s2)C1CCCCCCC(=O)O.

What is the InChIKey of 7-[5-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2-methyl-4-oxocyclopent-2-en-1-yl]heptanoic acid?

The InChIKey is AOZGRHQSHHPIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4S/c1-16-14-21(26)19(18(16)9-4-2-3-5-11-24(27)28)12-13-20(25)23-15-17-8-6-7-10-22(17)29-23/h6-8,10,14-15,18-20,25H,2-5,9,11-13H2,1H3,(H,27,28).

What are the key properties of 7-[5-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2-methyl-4-oxocyclopent-2-en-1-yl]heptanoic acid?

7-[5-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2-methyl-4-oxocyclopent-2-en-1-yl]heptanoic acid has a molecular weight of 414.57 g/mol, XLogP of 5.90, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-2-methyl-4-oxocyclopent-2-en-1-yl]heptanoic acid is sourced from PubChem (CID 77165238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).