2-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]-2-phenylacetic acid

C33H33N3O3S — CID 138676872

About 2-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]-2-phenylacetic acid

2-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]-2-phenylacetic acid (PubChem CID 138676872) has the molecular formula C33H33N3O3S and a molecular weight of 551.71 g/mol. Its IUPAC name is 2-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]-2-phenylacetic acid
• PubChem CID: 138676872
• Molecular Formula: C33H33N3O3S
• Molecular Weight: 551.71 g/mol
• Exact Mass: 551.22
• IUPAC Name: 2-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]-2-phenylacetic acid
• SMILES: O=C(O)C(c1ccccc1)c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2n1
• InChI: InChI=1S/C33H33N3O3S/c37-33(38)32(25-7-2-1-3-8-25)28-14-12-24-11-13-26(23-29(24)34-28)39-21-5-4-16-35-17-19-36(20-18-35)30-9-6-10-31-27(30)15-22-40-31/h1-3,6-15,22-23,32H,4-5,16-21H2,(H,37,38)
• InChIKey: YTCZVMXLWTWFQW-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.71
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]-2-phenylacetic acid?

The IUPAC name of 2-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]-2-phenylacetic acid (CID 138676872) is 2-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]-2-phenylacetic acid.

What is the SMILES notation for 2-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]-2-phenylacetic acid?

The canonical SMILES for 2-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]-2-phenylacetic acid is O=C(O)C(c1ccccc1)c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2n1.

What is the InChIKey of 2-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]-2-phenylacetic acid?

The InChIKey is YTCZVMXLWTWFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O3S/c37-33(38)32(25-7-2-1-3-8-25)28-14-12-24-11-13-26(23-29(24)34-28)39-21-5-4-16-35-17-19-36(20-18-35)30-9-6-10-31-27(30)15-22-40-31/h1-3,6-15,22-23,32H,4-5,16-21H2,(H,37,38).

What are the key properties of 2-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]-2-phenylacetic acid?

2-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]-2-phenylacetic acid has a molecular weight of 551.71 g/mol, XLogP of 6.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]-2-phenylacetic acid is sourced from PubChem (CID 138676872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).