methyl 5-amino-2-ethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)imidazole-4-carboxylate

C12H19N3O4S — CID 103545192

IUPACmethyl 5-amino-2-ethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)imidazole-4-carboxylate
SMILESCCc1nc(C(=O)OC)c(N)n1C1(C)CCS(=O)(=O)C1
InChIInChI=1S/C12H19N3O4S/c1-4-8-14-9(11(16)19-3)10(13)15(8)12(2)5-6-20(17,18)7-12/h4-7,13H2,1-3H3
InChIKeyZQERVCOAYYKLOO-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.35
Rot. Bonds3

About methyl 5-amino-2-ethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)imidazole-4-carboxylate

methyl 5-amino-2-ethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)imidazole-4-carboxylate (PubChem CID 103545192) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is methyl 5-amino-2-ethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-2-ethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)imidazole-4-carboxylate
PubChem CID103545192
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Namemethyl 5-amino-2-ethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)imidazole-4-carboxylate
SMILESCCc1nc(C(=O)OC)c(N)n1C1(C)CCS(=O)(=O)C1
InChIInChI=1S/C12H19N3O4S/c1-4-8-14-9(11(16)19-3)10(13)15(8)12(2)5-6-20(17,18)7-12/h4-7,13H2,1-3H3
InChIKeyZQERVCOAYYKLOO-UHFFFAOYSA-N
XLogP0.35
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-amino-1-[[1-(dimethylamino)cyclobutyl]methyl]-2-ethylimidazole-4-carboxylate
CID 103546304
ethyl 5-amino-2-ethyl-1-[1-(trifluoromethyl)cyclopropyl]imidazole-4-carboxylate
CID 106211501
methyl 5-amino-2-ethyl-1-(2-methylsulfinylethyl)imidazole-4-carboxylate
CID 103546145
ethyl 3,5-dimethyl-1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazole-4-carboxylate
CID 99975546
methyl 5-amino-2-ethyl-1-(2,2,2-trifluoroethyl)imidazole-4-carboxylate
CID 103544613
methyl 5-amino-1-(4-amino-4-oxobutyl)-2-ethylimidazole-4-carboxylate
CID 103544856
methyl 5-amino-1-(2,6-dimethyl-3-pyridinyl)-2-ethylimidazole-4-carboxylate
CID 103545777
methyl 5-amino-1-(3,5-difluorophenyl)-2-ethylimidazole-4-carboxylate
CID 103544272
methyl 5-amino-2-ethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]imidazole-4-carboxylate
CID 103544811
methyl 5-amino-2-ethyl-1-[(2-ethylphenyl)methyl]imidazole-4-carboxylate
CID 103545625
methyl 5-amino-2-ethyl-1-[(4-methylmorpholin-2-yl)methyl]imidazole-4-carboxylate
CID 103545735
3-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-3-methylthiolane 1,1-dioxide
CID 79282516

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-ethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)imidazole-4-carboxylate?
The IUPAC name of methyl 5-amino-2-ethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)imidazole-4-carboxylate (CID 103545192) is methyl 5-amino-2-ethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)imidazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-2-ethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)imidazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-2-ethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)imidazole-4-carboxylate is CCc1nc(C(=O)OC)c(N)n1C1(C)CCS(=O)(=O)C1.
What is the InChIKey of methyl 5-amino-2-ethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)imidazole-4-carboxylate?
The InChIKey is ZQERVCOAYYKLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-4-8-14-9(11(16)19-3)10(13)15(8)12(2)5-6-20(17,18)7-12/h4-7,13H2,1-3H3.
What are the key properties of methyl 5-amino-2-ethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)imidazole-4-carboxylate?
methyl 5-amino-2-ethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)imidazole-4-carboxylate has a molecular weight of 301.37 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-ethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)imidazole-4-carboxylate is sourced from PubChem (CID 103545192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).