methyl 5-amino-2-ethyl-1-(3-methylsulfanylbutyl)imidazole-4-carboxylate

C12H21N3O2S — CID 103546188

IUPACmethyl 5-amino-2-ethyl-1-(3-methylsulfanylbutyl)imidazole-4-carboxylate
SMILESCCc1nc(C(=O)OC)c(N)n1CCC(C)SC
InChIInChI=1S/C12H21N3O2S/c1-5-9-14-10(12(16)17-3)11(13)15(9)7-6-8(2)18-4/h8H,5-7,13H2,1-4H3
InChIKeyVYQQVOUEAKMIRX-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.96
Rot. Bonds6

About methyl 5-amino-2-ethyl-1-(3-methylsulfanylbutyl)imidazole-4-carboxylate

methyl 5-amino-2-ethyl-1-(3-methylsulfanylbutyl)imidazole-4-carboxylate (PubChem CID 103546188) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is methyl 5-amino-2-ethyl-1-(3-methylsulfanylbutyl)imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-2-ethyl-1-(3-methylsulfanylbutyl)imidazole-4-carboxylate
PubChem CID103546188
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Namemethyl 5-amino-2-ethyl-1-(3-methylsulfanylbutyl)imidazole-4-carboxylate
SMILESCCc1nc(C(=O)OC)c(N)n1CCC(C)SC
InChIInChI=1S/C12H21N3O2S/c1-5-9-14-10(12(16)17-3)11(13)15(9)7-6-8(2)18-4/h8H,5-7,13H2,1-4H3
InChIKeyVYQQVOUEAKMIRX-UHFFFAOYSA-N
XLogP1.96
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-amino-1-(4-amino-4-oxobutyl)-2-ethylimidazole-4-carboxylate
CID 103544856
methyl 5-amino-2-ethyl-1-(2-methylsulfinylethyl)imidazole-4-carboxylate
CID 103546145
methyl 5-amino-2-ethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]imidazole-4-carboxylate
CID 103544811
methyl 5-amino-2-ethyl-1-[4-(2-methoxyethoxy)butyl]imidazole-4-carboxylate
CID 103546091
methyl 5-amino-1-(3-butoxypropyl)-2-ethylimidazole-4-carboxylate
CID 103546153
methyl 5-amino-2-ethyl-1-(2,2,2-trifluoroethyl)imidazole-4-carboxylate
CID 103544613
methyl 5-amino-2-ethyl-1-(2,2,3,3-tetrafluoropropyl)imidazole-4-carboxylate
CID 106294832
methyl 5-amino-2-ethyl-1-[(4-methylmorpholin-2-yl)methyl]imidazole-4-carboxylate
CID 103545735
methyl 5-amino-2-ethyl-1-[(4-fluorophenyl)methyl]imidazole-4-carboxylate
CID 103544322
ethyl 5-amino-2-ethyl-1-(2-methoxypropyl)imidazole-4-carboxylate
CID 102700414
methyl 5-amino-2-ethyl-1-[(2-ethylphenyl)methyl]imidazole-4-carboxylate
CID 103545625
methyl 5-amino-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-ethylimidazole-4-carboxylate
CID 106376263

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-ethyl-1-(3-methylsulfanylbutyl)imidazole-4-carboxylate?
The IUPAC name of methyl 5-amino-2-ethyl-1-(3-methylsulfanylbutyl)imidazole-4-carboxylate (CID 103546188) is methyl 5-amino-2-ethyl-1-(3-methylsulfanylbutyl)imidazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-2-ethyl-1-(3-methylsulfanylbutyl)imidazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-2-ethyl-1-(3-methylsulfanylbutyl)imidazole-4-carboxylate is CCc1nc(C(=O)OC)c(N)n1CCC(C)SC.
What is the InChIKey of methyl 5-amino-2-ethyl-1-(3-methylsulfanylbutyl)imidazole-4-carboxylate?
The InChIKey is VYQQVOUEAKMIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-5-9-14-10(12(16)17-3)11(13)15(9)7-6-8(2)18-4/h8H,5-7,13H2,1-4H3.
What are the key properties of methyl 5-amino-2-ethyl-1-(3-methylsulfanylbutyl)imidazole-4-carboxylate?
methyl 5-amino-2-ethyl-1-(3-methylsulfanylbutyl)imidazole-4-carboxylate has a molecular weight of 271.39 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-ethyl-1-(3-methylsulfanylbutyl)imidazole-4-carboxylate is sourced from PubChem (CID 103546188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).