calcium [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl phosphate

C26H28CaN3O6PS — CID 140666088

About calcium [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl phosphate

calcium [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl phosphate (PubChem CID 140666088) has the molecular formula C26H28CaN3O6PS and a molecular weight of 581.64 g/mol. Its IUPAC name is calcium [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl phosphate.

Molecular Properties

• Compound Name: calcium [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl phosphate
• PubChem CID: 140666088
• Molecular Formula: C26H28CaN3O6PS
• Molecular Weight: 581.64 g/mol
• Exact Mass: 581.11
• IUPAC Name: calcium [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl phosphate
• SMILES: O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2n1COP(=O)([O-])[O-].[Ca+2]
• InChI: InChI=1S/C26H30N3O6PS.Ca/c30-26-9-7-20-6-8-21(18-24(20)29(26)19-35-36(31,32)33)34-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-25-22(23)10-17-37-25;/h3-10,17-18H,1-2,11-16,19H2,(H2,31,32,33);/q;+2/p-2
• InChIKey: YMCDJBFVYOPPFF-UHFFFAOYSA-L
• XLogP: 2.62
• TPSA: 110.13 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.64
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of calcium [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl phosphate?

The IUPAC name of calcium [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl phosphate (CID 140666088) is calcium [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl phosphate.

What is the SMILES notation for calcium [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl phosphate?

The canonical SMILES for calcium [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl phosphate is O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2n1COP(=O)([O-])[O-].[Ca+2].

What is the InChIKey of calcium [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl phosphate?

The InChIKey is YMCDJBFVYOPPFF-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H30N3O6PS.Ca/c30-26-9-7-20-6-8-21(18-24(20)29(26)19-35-36(31,32)33)34-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-25-22(23)10-17-37-25;/h3-10,17-18H,1-2,11-16,19H2,(H2,31,32,33);/q;+2/p-2.

What are the key properties of calcium [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl phosphate?

calcium [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl phosphate has a molecular weight of 581.64 g/mol, XLogP of 2.62, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for calcium [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl phosphate is sourced from PubChem (CID 140666088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).