[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-[2-(2-ethoxyethoxy)ethoxy]acetate

C34H45N3O7S — CID 123700610

About [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-[2-(2-ethoxyethoxy)ethoxy]acetate

[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-[2-(2-ethoxyethoxy)ethoxy]acetate (PubChem CID 123700610) has the molecular formula C34H45N3O7S and a molecular weight of 639.81 g/mol. Its IUPAC name is [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-[2-(2-ethoxyethoxy)ethoxy]acetate.

Molecular Properties

• Compound Name: [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-[2-(2-ethoxyethoxy)ethoxy]acetate
• PubChem CID: 123700610
• Molecular Formula: C34H45N3O7S
• Molecular Weight: 639.81 g/mol
• Exact Mass: 639.30
• IUPAC Name: [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-[2-(2-ethoxyethoxy)ethoxy]acetate
• SMILES: CCOCCOCCOCC(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21
• InChI: InChI=1S/C34H45N3O7S/c1-2-40-19-20-41-21-22-42-25-34(39)44-26-37-31-24-28(10-8-27(31)9-11-33(37)38)43-18-4-3-13-35-14-16-36(17-15-35)30-6-5-7-32-29(30)12-23-45-32/h5-8,10,12,23-24H,2-4,9,11,13-22,25-26H2,1H3
• InChIKey: CMVQSQRWVBSZJA-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 90.01 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.81
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-[2-(2-ethoxyethoxy)ethoxy]acetate?

The IUPAC name of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-[2-(2-ethoxyethoxy)ethoxy]acetate (CID 123700610) is [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-[2-(2-ethoxyethoxy)ethoxy]acetate.

What is the SMILES notation for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-[2-(2-ethoxyethoxy)ethoxy]acetate?

The canonical SMILES for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-[2-(2-ethoxyethoxy)ethoxy]acetate is CCOCCOCCOCC(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21.

What is the InChIKey of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-[2-(2-ethoxyethoxy)ethoxy]acetate?

The InChIKey is CMVQSQRWVBSZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O7S/c1-2-40-19-20-41-21-22-42-25-34(39)44-26-37-31-24-28(10-8-27(31)9-11-33(37)38)43-18-4-3-13-35-14-16-36(17-15-35)30-6-5-7-32-29(30)12-23-45-32/h5-8,10,12,23-24H,2-4,9,11,13-22,25-26H2,1H3.

What are the key properties of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-[2-(2-ethoxyethoxy)ethoxy]acetate?

[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-[2-(2-ethoxyethoxy)ethoxy]acetate has a molecular weight of 639.81 g/mol, XLogP of 4.73, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-[2-(2-ethoxyethoxy)ethoxy]acetate is sourced from PubChem (CID 123700610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).