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

C34H50N4O4S — CID 71622505

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

1-tetradecanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate (PubChem CID 71622505) has the molecular formula C34H50N4O4S and a molecular weight of 610.87 g/mol. Its IUPAC name is 1-tetradecanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate.

Molecular Properties

• Compound Name: 1-tetradecanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate
• PubChem CID: 71622505
• Molecular Formula: C34H50N4O4S
• Molecular Weight: 610.87 g/mol
• Exact Mass: 610.36
• IUPAC Name: 1-tetradecanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate
• SMILES: CCCCCCCCCCCCCC(=O)OC(C)OC(=O)N1c2ccccc2N=C(N2CCN(C)CC2)c2cc(C)sc21
• InChI: InChI=1S/C34H50N4O4S/c1-5-6-7-8-9-10-11-12-13-14-15-20-31(39)41-27(3)42-34(40)38-30-19-17-16-18-29(30)35-32(28-25-26(2)43-33(28)38)37-23-21-36(4)22-24-37/h16-19,25,27H,5-15,20-24H2,1-4H3
• InChIKey: PNQMAKYHCRPULH-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 74.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.87
LogP ≤ 5	8.56
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-tetradecanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate?

The IUPAC name of 1-tetradecanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate (CID 71622505) is 1-tetradecanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate.

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

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

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

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

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

1-tetradecanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate has a molecular weight of 610.87 g/mol, XLogP of 8.56, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tetradecanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate is sourced from PubChem (CID 71622505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).