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

C26H35ClN2O6S — CID 54022882

IUPACethyl 2-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(6-ethoxy-6-oxohexyl)sulfanylimidazole-4-carboxylate
SMILESCCCCc1nc(SCCCCCC(=O)OCC)c(C(=O)OCC)n1Cc1cc2c(cc1Cl)OCO2
InChIInChI=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
InChIKeyLADTZIKDAXZSGF-UHFFFAOYSA-N
MW539.09 g/mol
LogP6.05
Rot. Bonds15

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 Nameethyl 2-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(6-ethoxy-6-oxohexyl)sulfanylimidazole-4-carboxylate
PubChem CID54022882
Molecular FormulaC26H35ClN2O6S
Molecular Weight539.09 g/mol
Exact Mass538.19
IUPAC Nameethyl 2-butyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(6-ethoxy-6-oxohexyl)sulfanylimidazole-4-carboxylate
SMILESCCCCc1nc(SCCCCCC(=O)OCC)c(C(=O)OCC)n1Cc1cc2c(cc1Cl)OCO2
InChIInChI=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
InChIKeyLADTZIKDAXZSGF-UHFFFAOYSA-N
XLogP6.05
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.09
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).