1-octadecanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate

C38H58N4O4S — CID 71622507

About 1-octadecanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate

1-octadecanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate (PubChem CID 71622507) has the molecular formula C38H58N4O4S and a molecular weight of 666.97 g/mol. Its IUPAC name is 1-octadecanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate.

Molecular Properties

• Compound Name: 1-octadecanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate
• PubChem CID: 71622507
• Molecular Formula: C38H58N4O4S
• Molecular Weight: 666.97 g/mol
• Exact Mass: 666.42
• IUPAC Name: 1-octadecanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(C)OC(=O)N1c2ccccc2N=C(N2CCN(C)CC2)c2cc(C)sc21
• InChI: InChI=1S/C38H58N4O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-35(43)45-31(3)46-38(44)42-34-23-21-20-22-33(34)39-36(32-29-30(2)47-37(32)42)41-27-25-40(4)26-28-41/h20-23,29,31H,5-19,24-28H2,1-4H3
• InChIKey: JIKYCDIADCAQII-UHFFFAOYSA-N
• XLogP: 10.12
• TPSA: 74.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.97
LogP ≤ 5	10.12
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-octadecanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate?

The IUPAC name of 1-octadecanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate (CID 71622507) is 1-octadecanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate.

What is the SMILES notation for 1-octadecanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate?

The canonical SMILES for 1-octadecanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate is CCCCCCCCCCCCCCCCCC(=O)OC(C)OC(=O)N1c2ccccc2N=C(N2CCN(C)CC2)c2cc(C)sc21.

What is the InChIKey of 1-octadecanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate?

The InChIKey is JIKYCDIADCAQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58N4O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-35(43)45-31(3)46-38(44)42-34-23-21-20-22-33(34)39-36(32-29-30(2)47-37(32)42)41-27-25-40(4)26-28-41/h20-23,29,31H,5-19,24-28H2,1-4H3.

What are the key properties of 1-octadecanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate?

1-octadecanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate has a molecular weight of 666.97 g/mol, XLogP of 10.12, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-octadecanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate is sourced from PubChem (CID 71622507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).