5-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methoxy]-5-oxopentanoic acid

C31H37N3O6S — CID 151864058

About 5-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methoxy]-5-oxopentanoic acid

5-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methoxy]-5-oxopentanoic acid (PubChem CID 151864058) has the molecular formula C31H37N3O6S and a molecular weight of 579.72 g/mol. Its IUPAC name is 5-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methoxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methoxy]-5-oxopentanoic acid
• PubChem CID: 151864058
• Molecular Formula: C31H37N3O6S
• Molecular Weight: 579.72 g/mol
• Exact Mass: 579.24
• IUPAC Name: 5-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methoxy]-5-oxopentanoic acid
• SMILES: O=C(O)CCCC(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21
• InChI: InChI=1S/C31H37N3O6S/c35-29-12-10-23-9-11-24(21-27(23)34(29)22-40-31(38)8-4-7-30(36)37)39-19-2-1-14-32-15-17-33(18-16-32)26-5-3-6-28-25(26)13-20-41-28/h3,5-6,9,11,13,20-21H,1-2,4,7-8,10,12,14-19,22H2,(H,36,37)
• InChIKey: SLHKOZUZSTVWEJ-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.72
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methoxy]-5-oxopentanoic acid?

The IUPAC name of 5-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methoxy]-5-oxopentanoic acid (CID 151864058) is 5-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methoxy]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methoxy]-5-oxopentanoic acid?

The canonical SMILES for 5-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methoxy]-5-oxopentanoic acid is O=C(O)CCCC(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21.

What is the InChIKey of 5-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methoxy]-5-oxopentanoic acid?

The InChIKey is SLHKOZUZSTVWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O6S/c35-29-12-10-23-9-11-24(21-27(23)34(29)22-40-31(38)8-4-7-30(36)37)39-19-2-1-14-32-15-17-33(18-16-32)26-5-3-6-28-25(26)13-20-41-28/h3,5-6,9,11,13,20-21H,1-2,4,7-8,10,12,14-19,22H2,(H,36,37).

What are the key properties of 5-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methoxy]-5-oxopentanoic acid?

5-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methoxy]-5-oxopentanoic acid has a molecular weight of 579.72 g/mol, XLogP of 4.92, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methoxy]-5-oxopentanoic acid is sourced from PubChem (CID 151864058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).