7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]quinolin-2-one

C43H55N3O3S — CID 89435431

About 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]quinolin-2-one

7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]quinolin-2-one (PubChem CID 89435431) has the molecular formula C43H55N3O3S and a molecular weight of 694.00 g/mol. Its IUPAC name is 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]quinolin-2-one.

Molecular Properties

• Compound Name: 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]quinolin-2-one
• PubChem CID: 89435431
• Molecular Formula: C43H55N3O3S
• Molecular Weight: 694.00 g/mol
• Exact Mass: 693.40
• IUPAC Name: 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]quinolin-2-one
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)n1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21
• InChI: InChI=1S/C43H55N3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-42(47)46-40-35-37(25-23-36(40)24-26-43(46)48)49-33-18-17-28-44-29-31-45(32-30-44)39-20-19-21-41-38(39)27-34-50-41/h3-4,6-7,9-10,19-21,23-27,34-35H,2,5,8,11-18,22,28-33H2,1H3/b4-3-,7-6-,10-9-
• InChIKey: XHTRPTBFOKRSHP-PDBXOOCHSA-N
• XLogP: 10.43
• TPSA: 54.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.00
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]quinolin-2-one?

The IUPAC name of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]quinolin-2-one (CID 89435431) is 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]quinolin-2-one.

What is the SMILES notation for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]quinolin-2-one?

The canonical SMILES for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]quinolin-2-one is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)n1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21.

What is the InChIKey of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]quinolin-2-one?

The InChIKey is XHTRPTBFOKRSHP-PDBXOOCHSA-N. The full InChI is InChI=1S/C43H55N3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-42(47)46-40-35-37(25-23-36(40)24-26-43(46)48)49-33-18-17-28-44-29-31-45(32-30-44)39-20-19-21-41-38(39)27-34-50-41/h3-4,6-7,9-10,19-21,23-27,34-35H,2,5,8,11-18,22,28-33H2,1H3/b4-3-,7-6-,10-9-.

What are the key properties of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]quinolin-2-one?

7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]quinolin-2-one has a molecular weight of 694.00 g/mol, XLogP of 10.43, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]quinolin-2-one is sourced from PubChem (CID 89435431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).