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

C34H50N4O4S — CID 71621038

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

pentadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[3,2-c][1,5]benzodiazepine-5-carboxylate (PubChem CID 71621038) has the molecular formula C34H50N4O4S and a molecular weight of 610.87 g/mol. Its IUPAC name is pentadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[3,2-c][1,5]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: pentadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[3,2-c][1,5]benzodiazepine-5-carboxylate
• PubChem CID: 71621038
• Molecular Formula: C34H50N4O4S
• Molecular Weight: 610.87 g/mol
• Exact Mass: 610.36
• IUPAC Name: pentadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[3,2-c][1,5]benzodiazepine-5-carboxylate
• SMILES: CCCCCCCCCCCCCCC(=O)OCOC(=O)N1C(N2CCN(C)CC2)=c2cc(C)sc2=Nc2ccccc21
• InChI: InChI=1S/C34H50N4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-31(39)41-26-42-34(40)38-30-19-17-16-18-29(30)35-32-28(25-27(2)43-32)33(38)37-23-21-36(3)22-24-37/h16-19,25H,4-15,20-24,26H2,1-3H3
• InChIKey: LFBYLJGTCIGBMD-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 74.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.87
LogP ≤ 5	6.87
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 pentadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[3,2-c][1,5]benzodiazepine-5-carboxylate?

The IUPAC name of pentadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[3,2-c][1,5]benzodiazepine-5-carboxylate (CID 71621038) is pentadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[3,2-c][1,5]benzodiazepine-5-carboxylate.

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

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

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

The InChIKey is LFBYLJGTCIGBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-31(39)41-26-42-34(40)38-30-19-17-16-18-29(30)35-32-28(25-27(2)43-32)33(38)37-23-21-36(3)22-24-37/h16-19,25H,4-15,20-24,26H2,1-3H3.

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

pentadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[3,2-c][1,5]benzodiazepine-5-carboxylate has a molecular weight of 610.87 g/mol, XLogP of 6.87, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for pentadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[3,2-c][1,5]benzodiazepine-5-carboxylate is sourced from PubChem (CID 71621038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).