[5-(butanoyloxymethyl)-2-methylsulfanyl-1-phenylimidazol-4-yl]methyl butanoate

C20H26N2O4S — CID 67819800

IUPAC[5-(butanoyloxymethyl)-2-methylsulfanyl-1-phenylimidazol-4-yl]methyl butanoate
SMILESCCCC(=O)OCc1nc(SC)n(-c2ccccc2)c1COC(=O)CCC
InChIInChI=1S/C20H26N2O4S/c1-4-9-18(23)25-13-16-17(14-26-19(24)10-5-2)22(20(21-16)27-3)15-11-7-6-8-12-15/h6-8,11-12H,4-5,9-10,13-14H2,1-3H3
InChIKeyYQKZRGKTJDPAIU-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.28
Rot. Bonds10

About [5-(butanoyloxymethyl)-2-methylsulfanyl-1-phenylimidazol-4-yl]methyl butanoate

[5-(butanoyloxymethyl)-2-methylsulfanyl-1-phenylimidazol-4-yl]methyl butanoate (PubChem CID 67819800) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is [5-(butanoyloxymethyl)-2-methylsulfanyl-1-phenylimidazol-4-yl]methyl butanoate.

Molecular Properties

Compound Name[5-(butanoyloxymethyl)-2-methylsulfanyl-1-phenylimidazol-4-yl]methyl butanoate
PubChem CID67819800
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name[5-(butanoyloxymethyl)-2-methylsulfanyl-1-phenylimidazol-4-yl]methyl butanoate
SMILESCCCC(=O)OCc1nc(SC)n(-c2ccccc2)c1COC(=O)CCC
InChIInChI=1S/C20H26N2O4S/c1-4-9-18(23)25-13-16-17(14-26-19(24)10-5-2)22(20(21-16)27-3)15-11-7-6-8-12-15/h6-8,11-12H,4-5,9-10,13-14H2,1-3H3
InChIKeyYQKZRGKTJDPAIU-UHFFFAOYSA-N
XLogP4.28
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(butanoyloxymethyl)-2-methylsulfanyl-1-phenylimidazol-4-yl]methyl butanoate?
The IUPAC name of [5-(butanoyloxymethyl)-2-methylsulfanyl-1-phenylimidazol-4-yl]methyl butanoate (CID 67819800) is [5-(butanoyloxymethyl)-2-methylsulfanyl-1-phenylimidazol-4-yl]methyl butanoate.
What is the SMILES notation for [5-(butanoyloxymethyl)-2-methylsulfanyl-1-phenylimidazol-4-yl]methyl butanoate?
The canonical SMILES for [5-(butanoyloxymethyl)-2-methylsulfanyl-1-phenylimidazol-4-yl]methyl butanoate is CCCC(=O)OCc1nc(SC)n(-c2ccccc2)c1COC(=O)CCC.
What is the InChIKey of [5-(butanoyloxymethyl)-2-methylsulfanyl-1-phenylimidazol-4-yl]methyl butanoate?
The InChIKey is YQKZRGKTJDPAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-4-9-18(23)25-13-16-17(14-26-19(24)10-5-2)22(20(21-16)27-3)15-11-7-6-8-12-15/h6-8,11-12H,4-5,9-10,13-14H2,1-3H3.
What are the key properties of [5-(butanoyloxymethyl)-2-methylsulfanyl-1-phenylimidazol-4-yl]methyl butanoate?
[5-(butanoyloxymethyl)-2-methylsulfanyl-1-phenylimidazol-4-yl]methyl butanoate has a molecular weight of 390.51 g/mol, XLogP of 4.28, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(butanoyloxymethyl)-2-methylsulfanyl-1-phenylimidazol-4-yl]methyl butanoate is sourced from PubChem (CID 67819800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).