methyl 3-[(5-bromothiophen-2-yl)methyl]-2-methylimidazole-4-carboxylate

C11H11BrN2O2S — CID 65171109

IUPACmethyl 3-[(5-bromothiophen-2-yl)methyl]-2-methylimidazole-4-carboxylate
SMILESCOC(=O)c1cnc(C)n1Cc1ccc(Br)s1
InChIInChI=1S/C11H11BrN2O2S/c1-7-13-5-9(11(15)16-2)14(7)6-8-3-4-10(12)17-8/h3-5H,6H2,1-2H3
InChIKeyRMVNRKSFEAEEHW-UHFFFAOYSA-N
MW315.19 g/mol
LogP2.85
Rot. Bonds3

About methyl 3-[(5-bromothiophen-2-yl)methyl]-2-methylimidazole-4-carboxylate

methyl 3-[(5-bromothiophen-2-yl)methyl]-2-methylimidazole-4-carboxylate (PubChem CID 65171109) has the molecular formula C11H11BrN2O2S and a molecular weight of 315.19 g/mol. Its IUPAC name is methyl 3-[(5-bromothiophen-2-yl)methyl]-2-methylimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(5-bromothiophen-2-yl)methyl]-2-methylimidazole-4-carboxylate
PubChem CID65171109
Molecular FormulaC11H11BrN2O2S
Molecular Weight315.19 g/mol
Exact Mass313.97
IUPAC Namemethyl 3-[(5-bromothiophen-2-yl)methyl]-2-methylimidazole-4-carboxylate
SMILESCOC(=O)c1cnc(C)n1Cc1ccc(Br)s1
InChIInChI=1S/C11H11BrN2O2S/c1-7-13-5-9(11(15)16-2)14(7)6-8-3-4-10(12)17-8/h3-5H,6H2,1-2H3
InChIKeyRMVNRKSFEAEEHW-UHFFFAOYSA-N
XLogP2.85
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]imidazole-4-carboxylate
CID 65171351
methyl 2-methyl-3-[(1-methylpyrazol-3-yl)methyl]imidazole-4-carboxylate
CID 82869496
methyl 3-[(5-bromo-2-fluorophenyl)methyl]-2-methylimidazole-4-carboxylate
CID 65172736
methyl 3-[(3,4-dimethylphenyl)methyl]-2-methylimidazole-4-carboxylate
CID 65171500
3-[(5-chlorothiophen-2-yl)methyl]-2-methylimidazole-4-carboxylic acid
CID 65172957
methyl 2-methyl-3-[2-(methylamino)-2-oxoethyl]imidazole-4-carboxylate
CID 65173047
methyl 2-bromo-3-[(4-methylphenyl)methyl]imidazole-4-carboxylate
CID 121323995
methyl 2-methyl-3-(2-methylpentyl)imidazole-4-carboxylate
CID 65171561
methyl 3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylimidazole-4-carboxylate
CID 65171310
methyl 5-amino-1-[2-(5-bromothiophen-2-yl)ethyl]-2-methylimidazole-4-carboxylate
CID 106039173
methyl 3-[(3-ethylimidazol-4-yl)methyl]-2-methylimidazole-4-carboxylate
CID 66154538
methyl 3-[3-(dimethylamino)-3-oxopropyl]-2-methylimidazole-4-carboxylate
CID 65170904

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromothiophen-2-yl)methyl]-2-methylimidazole-4-carboxylate?
The IUPAC name of methyl 3-[(5-bromothiophen-2-yl)methyl]-2-methylimidazole-4-carboxylate (CID 65171109) is methyl 3-[(5-bromothiophen-2-yl)methyl]-2-methylimidazole-4-carboxylate.
What is the SMILES notation for methyl 3-[(5-bromothiophen-2-yl)methyl]-2-methylimidazole-4-carboxylate?
The canonical SMILES for methyl 3-[(5-bromothiophen-2-yl)methyl]-2-methylimidazole-4-carboxylate is COC(=O)c1cnc(C)n1Cc1ccc(Br)s1.
What is the InChIKey of methyl 3-[(5-bromothiophen-2-yl)methyl]-2-methylimidazole-4-carboxylate?
The InChIKey is RMVNRKSFEAEEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2S/c1-7-13-5-9(11(15)16-2)14(7)6-8-3-4-10(12)17-8/h3-5H,6H2,1-2H3.
What are the key properties of methyl 3-[(5-bromothiophen-2-yl)methyl]-2-methylimidazole-4-carboxylate?
methyl 3-[(5-bromothiophen-2-yl)methyl]-2-methylimidazole-4-carboxylate has a molecular weight of 315.19 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromothiophen-2-yl)methyl]-2-methylimidazole-4-carboxylate is sourced from PubChem (CID 65171109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).