ethyl 2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate

C18H24N2O3S — CID 15210723

IUPACethyl 2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate
SMILESCCCCc1nc(SCc2ccc(OC)cc2)c(C(=O)OCC)[nH]1
InChIInChI=1S/C18H24N2O3S/c1-4-6-7-15-19-16(18(21)23-5-2)17(20-15)24-12-13-8-10-14(22-3)11-9-13/h8-11H,4-7,12H2,1-3H3,(H,19,20)
InChIKeyRFCGTHVMCVGFSC-UHFFFAOYSA-N
MW348.47 g/mol
LogP4.23
Rot. Bonds9

About ethyl 2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate

ethyl 2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate (PubChem CID 15210723) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is ethyl 2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate
PubChem CID15210723
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Nameethyl 2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate
SMILESCCCCc1nc(SCc2ccc(OC)cc2)c(C(=O)OCC)[nH]1
InChIInChI=1S/C18H24N2O3S/c1-4-6-7-15-19-16(18(21)23-5-2)17(20-15)24-12-13-8-10-14(22-3)11-9-13/h8-11H,4-7,12H2,1-3H3,(H,19,20)
InChIKeyRFCGTHVMCVGFSC-UHFFFAOYSA-N
XLogP4.23
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate (CID 15210723) is ethyl 2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate is CCCCc1nc(SCc2ccc(OC)cc2)c(C(=O)OCC)[nH]1.
What is the InChIKey of ethyl 2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate?
The InChIKey is RFCGTHVMCVGFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-4-6-7-15-19-16(18(21)23-5-2)17(20-15)24-12-13-8-10-14(22-3)11-9-13/h8-11H,4-7,12H2,1-3H3,(H,19,20).
What are the key properties of ethyl 2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate?
ethyl 2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate has a molecular weight of 348.47 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 15210723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).