1-tetracosanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[3,2-c][1,5]benzodiazepine-5-carboxylate

C44H70N4O4S — CID 71622245

About 1-tetracosanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[3,2-c][1,5]benzodiazepine-5-carboxylate

1-tetracosanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[3,2-c][1,5]benzodiazepine-5-carboxylate (PubChem CID 71622245) has the molecular formula C44H70N4O4S and a molecular weight of 751.14 g/mol. Its IUPAC name is 1-tetracosanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[3,2-c][1,5]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: 1-tetracosanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[3,2-c][1,5]benzodiazepine-5-carboxylate
• PubChem CID: 71622245
• Molecular Formula: C44H70N4O4S
• Molecular Weight: 751.14 g/mol
• Exact Mass: 750.51
• IUPAC Name: 1-tetracosanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[3,2-c][1,5]benzodiazepine-5-carboxylate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)OC(=O)N1C(N2CCN(C)CC2)=c2cc(C)sc2=Nc2ccccc21
• InChI: InChI=1S/C44H70N4O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-41(49)51-37(3)52-44(50)48-40-29-27-26-28-39(40)45-42-38(35-36(2)53-42)43(48)47-33-31-46(4)32-34-47/h26-29,35,37H,5-25,30-34H2,1-4H3
• InChIKey: WVXKVKOOFPQIMS-UHFFFAOYSA-N
• XLogP: 10.77
• TPSA: 74.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.14
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-tetracosanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[3,2-c][1,5]benzodiazepine-5-carboxylate?

The IUPAC name of 1-tetracosanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[3,2-c][1,5]benzodiazepine-5-carboxylate (CID 71622245) is 1-tetracosanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[3,2-c][1,5]benzodiazepine-5-carboxylate.

What is the SMILES notation for 1-tetracosanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[3,2-c][1,5]benzodiazepine-5-carboxylate?

The canonical SMILES for 1-tetracosanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[3,2-c][1,5]benzodiazepine-5-carboxylate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)OC(=O)N1C(N2CCN(C)CC2)=c2cc(C)sc2=Nc2ccccc21.

What is the InChIKey of 1-tetracosanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[3,2-c][1,5]benzodiazepine-5-carboxylate?

The InChIKey is WVXKVKOOFPQIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H70N4O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-41(49)51-37(3)52-44(50)48-40-29-27-26-28-39(40)45-42-38(35-36(2)53-42)43(48)47-33-31-46(4)32-34-47/h26-29,35,37H,5-25,30-34H2,1-4H3.

What are the key properties of 1-tetracosanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[3,2-c][1,5]benzodiazepine-5-carboxylate?

1-tetracosanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[3,2-c][1,5]benzodiazepine-5-carboxylate has a molecular weight of 751.14 g/mol, XLogP of 10.77, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tetracosanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[3,2-c][1,5]benzodiazepine-5-carboxylate is sourced from PubChem (CID 71622245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).