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

C36H54N4O4S — CID 71622506

IUPAC1-hexadecanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate
SMILESCCCCCCCCCCCCCCCC(=O)OC(C)OC(=O)N1c2ccccc2N=C(N2CCN(C)CC2)c2cc(C)sc21
InChIInChI=1S/C36H54N4O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-33(41)43-29(3)44-36(42)40-32-21-19-18-20-31(32)37-34(30-27-28(2)45-35(30)40)39-25-23-38(4)24-26-39/h18-21,27,29H,5-17,22-26H2,1-4H3
InChIKeyRPYQKLPXGLDMJN-UHFFFAOYSA-N
MW638.92 g/mol
LogP9.34
Rot. Bonds16

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

1-hexadecanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate (PubChem CID 71622506) has the molecular formula C36H54N4O4S and a molecular weight of 638.92 g/mol. Its IUPAC name is 1-hexadecanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate.

Molecular Properties

Compound Name1-hexadecanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate
PubChem CID71622506
Molecular FormulaC36H54N4O4S
Molecular Weight638.92 g/mol
Exact Mass638.39
IUPAC Name1-hexadecanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate
SMILESCCCCCCCCCCCCCCCC(=O)OC(C)OC(=O)N1c2ccccc2N=C(N2CCN(C)CC2)c2cc(C)sc21
InChIInChI=1S/C36H54N4O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-33(41)43-29(3)44-36(42)40-32-21-19-18-20-31(32)37-34(30-27-28(2)45-35(30)40)39-25-23-38(4)24-26-39/h18-21,27,29H,5-17,22-26H2,1-4H3
InChIKeyRPYQKLPXGLDMJN-UHFFFAOYSA-N
XLogP9.34
TPSA74.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.92
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexadecanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate?
The IUPAC name of 1-hexadecanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate (CID 71622506) is 1-hexadecanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate.
What is the SMILES notation for 1-hexadecanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate?
The canonical SMILES for 1-hexadecanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate is CCCCCCCCCCCCCCCC(=O)OC(C)OC(=O)N1c2ccccc2N=C(N2CCN(C)CC2)c2cc(C)sc21.
What is the InChIKey of 1-hexadecanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate?
The InChIKey is RPYQKLPXGLDMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N4O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-33(41)43-29(3)44-36(42)40-32-21-19-18-20-31(32)37-34(30-27-28(2)45-35(30)40)39-25-23-38(4)24-26-39/h18-21,27,29H,5-17,22-26H2,1-4H3.
What are the key properties of 1-hexadecanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate?
1-hexadecanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate has a molecular weight of 638.92 g/mol, XLogP of 9.34, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate is sourced from PubChem (CID 71622506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).