methyl 5-amino-1-[2-(5-bromothiophen-2-yl)ethyl]-2-methylimidazole-4-carboxylate

C12H14BrN3O2S — CID 106039173

IUPACmethyl 5-amino-1-[2-(5-bromothiophen-2-yl)ethyl]-2-methylimidazole-4-carboxylate
SMILESCOC(=O)c1nc(C)n(CCc2ccc(Br)s2)c1N
InChIInChI=1S/C12H14BrN3O2S/c1-7-15-10(12(17)18-2)11(14)16(7)6-5-8-3-4-9(13)19-8/h3-4H,5-6,14H2,1-2H3
InChIKeyHNUJQMSPZWQUKN-UHFFFAOYSA-N
MW344.23 g/mol
LogP2.63
Rot. Bonds4

About methyl 5-amino-1-[2-(5-bromothiophen-2-yl)ethyl]-2-methylimidazole-4-carboxylate

methyl 5-amino-1-[2-(5-bromothiophen-2-yl)ethyl]-2-methylimidazole-4-carboxylate (PubChem CID 106039173) has the molecular formula C12H14BrN3O2S and a molecular weight of 344.23 g/mol. Its IUPAC name is methyl 5-amino-1-[2-(5-bromothiophen-2-yl)ethyl]-2-methylimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-[2-(5-bromothiophen-2-yl)ethyl]-2-methylimidazole-4-carboxylate
PubChem CID106039173
Molecular FormulaC12H14BrN3O2S
Molecular Weight344.23 g/mol
Exact Mass343.00
IUPAC Namemethyl 5-amino-1-[2-(5-bromothiophen-2-yl)ethyl]-2-methylimidazole-4-carboxylate
SMILESCOC(=O)c1nc(C)n(CCc2ccc(Br)s2)c1N
InChIInChI=1S/C12H14BrN3O2S/c1-7-15-10(12(17)18-2)11(14)16(7)6-5-8-3-4-9(13)19-8/h3-4H,5-6,14H2,1-2H3
InChIKeyHNUJQMSPZWQUKN-UHFFFAOYSA-N
XLogP2.63
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-amino-2-methyl-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]imidazole-4-carboxylate
CID 103545822
methyl 5-amino-2-methyl-1-(2-methylsulfanylethyl)imidazole-4-carboxylate
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methyl 5-amino-2-methyl-1-[(E)-pent-3-enyl]imidazole-4-carboxylate
CID 103546104
methyl 5-amino-1-(2-amino-2-oxoethyl)-2-methylimidazole-4-carboxylate
CID 103544391
methyl 5-amino-1-[3-(ethylamino)-3-oxopropyl]-2-methylimidazole-4-carboxylate
CID 103546031
methyl 5-amino-1-[2-(2-amino-2-oxoethoxy)ethyl]-2-methylimidazole-4-carboxylate
CID 114162703
methyl 3-[(5-bromothiophen-2-yl)methyl]-2-methylimidazole-4-carboxylate
CID 65171109
methyl 5-amino-1-[3-(methanesulfonamido)propyl]-2-methylimidazole-4-carboxylate
CID 106338365
7-[2-(5-bromothiophen-2-yl)ethyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 106038847
methyl 5-amino-1-(2-ethoxy-2-oxoethyl)-2-methylimidazole-4-carboxylate
CID 103544847
ethyl 5-amino-2-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]imidazole-4-carboxylate
CID 63824459
methyl 5-amino-2-methyl-1-[(1-methylimidazol-2-yl)methyl]imidazole-4-carboxylate
CID 103545463

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-[2-(5-bromothiophen-2-yl)ethyl]-2-methylimidazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-[2-(5-bromothiophen-2-yl)ethyl]-2-methylimidazole-4-carboxylate (CID 106039173) is methyl 5-amino-1-[2-(5-bromothiophen-2-yl)ethyl]-2-methylimidazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-[2-(5-bromothiophen-2-yl)ethyl]-2-methylimidazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-[2-(5-bromothiophen-2-yl)ethyl]-2-methylimidazole-4-carboxylate is COC(=O)c1nc(C)n(CCc2ccc(Br)s2)c1N.
What is the InChIKey of methyl 5-amino-1-[2-(5-bromothiophen-2-yl)ethyl]-2-methylimidazole-4-carboxylate?
The InChIKey is HNUJQMSPZWQUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2S/c1-7-15-10(12(17)18-2)11(14)16(7)6-5-8-3-4-9(13)19-8/h3-4H,5-6,14H2,1-2H3.
What are the key properties of methyl 5-amino-1-[2-(5-bromothiophen-2-yl)ethyl]-2-methylimidazole-4-carboxylate?
methyl 5-amino-1-[2-(5-bromothiophen-2-yl)ethyl]-2-methylimidazole-4-carboxylate has a molecular weight of 344.23 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-[2-(5-bromothiophen-2-yl)ethyl]-2-methylimidazole-4-carboxylate is sourced from PubChem (CID 106039173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).