ethyl 2-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(6-ethoxy-6-oxohexyl)sulfanylimidazole-4-carboxylate

C26H35ClN2O6S — CID 54022882

About ethyl 2-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(6-ethoxy-6-oxohexyl)sulfanylimidazole-4-carboxylate

ethyl 2-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(6-ethoxy-6-oxohexyl)sulfanylimidazole-4-carboxylate (PubChem CID 54022882) has the molecular formula C26H35ClN2O6S and a molecular weight of 539.09 g/mol. Its IUPAC name is ethyl 2-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(6-ethoxy-6-oxohexyl)sulfanylimidazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(6-ethoxy-6-oxohexyl)sulfanylimidazole-4-carboxylate
• PubChem CID: 54022882
• Molecular Formula: C26H35ClN2O6S
• Molecular Weight: 539.09 g/mol
• Exact Mass: 538.19
• IUPAC Name: ethyl 2-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(6-ethoxy-6-oxohexyl)sulfanylimidazole-4-carboxylate
• SMILES: CCCCc1nc(SCCCCCC(=O)OCC)c(C(=O)OCC)n1Cc1cc2c(cc1Cl)OCO2
• InChI: InChI=1S/C26H35ClN2O6S/c1-4-7-11-22-28-25(36-13-10-8-9-12-23(30)32-5-2)24(26(31)33-6-3)29(22)16-18-14-20-21(15-19(18)27)35-17-34-20/h14-15H,4-13,16-17H2,1-3H3
• InChIKey: LADTZIKDAXZSGF-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 88.88 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.09
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(6-ethoxy-6-oxohexyl)sulfanylimidazole-4-carboxylate?

The IUPAC name of ethyl 2-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(6-ethoxy-6-oxohexyl)sulfanylimidazole-4-carboxylate (CID 54022882) is ethyl 2-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(6-ethoxy-6-oxohexyl)sulfanylimidazole-4-carboxylate.

What is the SMILES notation for ethyl 2-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(6-ethoxy-6-oxohexyl)sulfanylimidazole-4-carboxylate?

The canonical SMILES for ethyl 2-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(6-ethoxy-6-oxohexyl)sulfanylimidazole-4-carboxylate is CCCCc1nc(SCCCCCC(=O)OCC)c(C(=O)OCC)n1Cc1cc2c(cc1Cl)OCO2.

What is the InChIKey of ethyl 2-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(6-ethoxy-6-oxohexyl)sulfanylimidazole-4-carboxylate?

The InChIKey is LADTZIKDAXZSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN2O6S/c1-4-7-11-22-28-25(36-13-10-8-9-12-23(30)32-5-2)24(26(31)33-6-3)29(22)16-18-14-20-21(15-19(18)27)35-17-34-20/h14-15H,4-13,16-17H2,1-3H3.

What are the key properties of ethyl 2-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(6-ethoxy-6-oxohexyl)sulfanylimidazole-4-carboxylate?

ethyl 2-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(6-ethoxy-6-oxohexyl)sulfanylimidazole-4-carboxylate has a molecular weight of 539.09 g/mol, XLogP of 6.05, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(6-ethoxy-6-oxohexyl)sulfanylimidazole-4-carboxylate is sourced from PubChem (CID 54022882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).