2-amino-N-[2-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-2-oxoethyl]-4-methylpentanamide

C33H41N5O4S — CID 89435460

About 2-amino-N-[2-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-2-oxoethyl]-4-methylpentanamide

2-amino-N-[2-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-2-oxoethyl]-4-methylpentanamide (PubChem CID 89435460) has the molecular formula C33H41N5O4S and a molecular weight of 603.79 g/mol. Its IUPAC name is 2-amino-N-[2-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-2-oxoethyl]-4-methylpentanamide.

Molecular Properties

• Compound Name: 2-amino-N-[2-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-2-oxoethyl]-4-methylpentanamide
• PubChem CID: 89435460
• Molecular Formula: C33H41N5O4S
• Molecular Weight: 603.79 g/mol
• Exact Mass: 603.29
• IUPAC Name: 2-amino-N-[2-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-2-oxoethyl]-4-methylpentanamide
• SMILES: CC(C)CC(N)C(=O)NCC(=O)n1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21
• InChI: InChI=1S/C33H41N5O4S/c1-23(2)20-27(34)33(41)35-22-32(40)38-29-21-25(10-8-24(29)9-11-31(38)39)42-18-4-3-13-36-14-16-37(17-15-36)28-6-5-7-30-26(28)12-19-43-30/h5-12,19,21,23,27H,3-4,13-18,20,22,34H2,1-2H3,(H,35,41)
• InChIKey: FFAVTRBNFRGLRV-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 109.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.79
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-2-oxoethyl]-4-methylpentanamide?

The IUPAC name of 2-amino-N-[2-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-2-oxoethyl]-4-methylpentanamide (CID 89435460) is 2-amino-N-[2-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-2-oxoethyl]-4-methylpentanamide.

What is the SMILES notation for 2-amino-N-[2-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-2-oxoethyl]-4-methylpentanamide?

The canonical SMILES for 2-amino-N-[2-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-2-oxoethyl]-4-methylpentanamide is CC(C)CC(N)C(=O)NCC(=O)n1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21.

What is the InChIKey of 2-amino-N-[2-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-2-oxoethyl]-4-methylpentanamide?

The InChIKey is FFAVTRBNFRGLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O4S/c1-23(2)20-27(34)33(41)35-22-32(40)38-29-21-25(10-8-24(29)9-11-31(38)39)42-18-4-3-13-36-14-16-37(17-15-36)28-6-5-7-30-26(28)12-19-43-30/h5-12,19,21,23,27H,3-4,13-18,20,22,34H2,1-2H3,(H,35,41).

What are the key properties of 2-amino-N-[2-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-2-oxoethyl]-4-methylpentanamide?

2-amino-N-[2-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-2-oxoethyl]-4-methylpentanamide has a molecular weight of 603.79 g/mol, XLogP of 4.33, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[2-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-2-oxoethyl]-4-methylpentanamide is sourced from PubChem (CID 89435460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).