ethyl 2-butyl-4-(4-methoxyphenyl)sulfanyl-1H-imidazole-5-carboxylate

C17H22N2O3S — CID 21224821

IUPACethyl 2-butyl-4-(4-methoxyphenyl)sulfanyl-1H-imidazole-5-carboxylate
SMILESCCCCc1nc(Sc2ccc(OC)cc2)c(C(=O)OCC)[nH]1
InChIInChI=1S/C17H22N2O3S/c1-4-6-7-14-18-15(17(20)22-5-2)16(19-14)23-13-10-8-12(21-3)9-11-13/h8-11H,4-7H2,1-3H3,(H,18,19)
InChIKeyGZZRKMLUXSEODI-UHFFFAOYSA-N
MW334.44 g/mol
LogP4.09
Rot. Bonds8

About ethyl 2-butyl-4-(4-methoxyphenyl)sulfanyl-1H-imidazole-5-carboxylate

ethyl 2-butyl-4-(4-methoxyphenyl)sulfanyl-1H-imidazole-5-carboxylate (PubChem CID 21224821) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is ethyl 2-butyl-4-(4-methoxyphenyl)sulfanyl-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-4-(4-methoxyphenyl)sulfanyl-1H-imidazole-5-carboxylate
PubChem CID21224821
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Nameethyl 2-butyl-4-(4-methoxyphenyl)sulfanyl-1H-imidazole-5-carboxylate
SMILESCCCCc1nc(Sc2ccc(OC)cc2)c(C(=O)OCC)[nH]1
InChIInChI=1S/C17H22N2O3S/c1-4-6-7-14-18-15(17(20)22-5-2)16(19-14)23-13-10-8-12(21-3)9-11-13/h8-11H,4-7H2,1-3H3,(H,18,19)
InChIKeyGZZRKMLUXSEODI-UHFFFAOYSA-N
XLogP4.09
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 54.09
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)sulfanyl-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 2-butyl-4-(4-methoxyphenyl)sulfanyl-1H-imidazole-5-carboxylate (CID 21224821) is ethyl 2-butyl-4-(4-methoxyphenyl)sulfanyl-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-butyl-4-(4-methoxyphenyl)sulfanyl-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 2-butyl-4-(4-methoxyphenyl)sulfanyl-1H-imidazole-5-carboxylate is CCCCc1nc(Sc2ccc(OC)cc2)c(C(=O)OCC)[nH]1.
What is the InChIKey of ethyl 2-butyl-4-(4-methoxyphenyl)sulfanyl-1H-imidazole-5-carboxylate?
The InChIKey is GZZRKMLUXSEODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-4-6-7-14-18-15(17(20)22-5-2)16(19-14)23-13-10-8-12(21-3)9-11-13/h8-11H,4-7H2,1-3H3,(H,18,19).
What are the key properties of ethyl 2-butyl-4-(4-methoxyphenyl)sulfanyl-1H-imidazole-5-carboxylate?
ethyl 2-butyl-4-(4-methoxyphenyl)sulfanyl-1H-imidazole-5-carboxylate has a molecular weight of 334.44 g/mol, XLogP of 4.09, 8 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)sulfanyl-1H-imidazole-5-carboxylate is sourced from PubChem (CID 21224821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).