ethyl 2-butyl-4-phenylsulfanyl-1H-imidazole-5-carboxylate

C16H20N2O2S — CID 11833650

IUPACethyl 2-butyl-4-phenylsulfanyl-1H-imidazole-5-carboxylate
SMILESCCCCc1nc(Sc2ccccc2)c(C(=O)OCC)[nH]1
InChIInChI=1S/C16H20N2O2S/c1-3-5-11-13-17-14(16(19)20-4-2)15(18-13)21-12-9-7-6-8-10-12/h6-10H,3-5,11H2,1-2H3,(H,17,18)
InChIKeyKYVYTRDECAEXJI-UHFFFAOYSA-N
MW304.42 g/mol
LogP4.08
Rot. Bonds7

About ethyl 2-butyl-4-phenylsulfanyl-1H-imidazole-5-carboxylate

ethyl 2-butyl-4-phenylsulfanyl-1H-imidazole-5-carboxylate (PubChem CID 11833650) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is ethyl 2-butyl-4-phenylsulfanyl-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-4-phenylsulfanyl-1H-imidazole-5-carboxylate
PubChem CID11833650
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Nameethyl 2-butyl-4-phenylsulfanyl-1H-imidazole-5-carboxylate
SMILESCCCCc1nc(Sc2ccccc2)c(C(=O)OCC)[nH]1
InChIInChI=1S/C16H20N2O2S/c1-3-5-11-13-17-14(16(19)20-4-2)15(18-13)21-12-9-7-6-8-10-12/h6-10H,3-5,11H2,1-2H3,(H,17,18)
InChIKeyKYVYTRDECAEXJI-UHFFFAOYSA-N
XLogP4.08
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-ethyl-5-methyl-4-phenylsulfanyl-1H-imidazole
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-4-phenylsulfanyl-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 2-butyl-4-phenylsulfanyl-1H-imidazole-5-carboxylate (CID 11833650) is ethyl 2-butyl-4-phenylsulfanyl-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-butyl-4-phenylsulfanyl-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 2-butyl-4-phenylsulfanyl-1H-imidazole-5-carboxylate is CCCCc1nc(Sc2ccccc2)c(C(=O)OCC)[nH]1.
What is the InChIKey of ethyl 2-butyl-4-phenylsulfanyl-1H-imidazole-5-carboxylate?
The InChIKey is KYVYTRDECAEXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-3-5-11-13-17-14(16(19)20-4-2)15(18-13)21-12-9-7-6-8-10-12/h6-10H,3-5,11H2,1-2H3,(H,17,18).
What are the key properties of ethyl 2-butyl-4-phenylsulfanyl-1H-imidazole-5-carboxylate?
ethyl 2-butyl-4-phenylsulfanyl-1H-imidazole-5-carboxylate has a molecular weight of 304.42 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-4-phenylsulfanyl-1H-imidazole-5-carboxylate is sourced from PubChem (CID 11833650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).