ethyl 2-bromo-5-formyl-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate

C12H11BrN2O3S — CID 59815038

IUPACethyl 2-bromo-5-formyl-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1c(C=O)nc(Br)n1Cc1cccs1
InChIInChI=1S/C12H11BrN2O3S/c1-2-18-11(17)10-9(7-16)14-12(13)15(10)6-8-4-3-5-19-8/h3-5,7H,2,6H2,1H3
InChIKeyFOGGAUPXQNTBGY-UHFFFAOYSA-N
MW343.20 g/mol
LogP2.74
Rot. Bonds5

About ethyl 2-bromo-5-formyl-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate

ethyl 2-bromo-5-formyl-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate (PubChem CID 59815038) has the molecular formula C12H11BrN2O3S and a molecular weight of 343.20 g/mol. Its IUPAC name is ethyl 2-bromo-5-formyl-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-5-formyl-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate
PubChem CID59815038
Molecular FormulaC12H11BrN2O3S
Molecular Weight343.20 g/mol
Exact Mass341.97
IUPAC Nameethyl 2-bromo-5-formyl-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1c(C=O)nc(Br)n1Cc1cccs1
InChIInChI=1S/C12H11BrN2O3S/c1-2-18-11(17)10-9(7-16)14-12(13)15(10)6-8-4-3-5-19-8/h3-5,7H,2,6H2,1H3
InChIKeyFOGGAUPXQNTBGY-UHFFFAOYSA-N
XLogP2.74
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-bromo-5-formyl-3-[(2-iodophenyl)methyl]imidazole-4-carboxylate
CID 59815057
diethyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3,4-dicarboxylate
CID 170871938
ethyl 5-[(2-chloroacetyl)amino]-2-methylsulfanyl-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate
CID 2796720
ethyl 4-methyl-5-(2-methylpropyl)-6-oxo-1-(thiophen-2-ylmethyl)pyrimidine-2-carboxylate
CID 53348874
ethyl 3-(ethoxymethyl)-5-formyl-2-methylimidazole-4-carboxylate
CID 101025527
ethyl 5-methyl-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carboxylate
CID 44557518
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2605965
ethyl 4-(2-amino-3-hydroxypropyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate;hydrochloride
CID 170892365
diethyl 2,5-bis[(E)-2-thiophen-2-ylethenyl]thiophene-3,4-dicarboxylate
CID 101446621
ethyl 1,5-dimethyl-4-(thiophen-2-ylmethyl)pyrazole-3-carboxylate
CID 166101775
ethyl 5-(thiophen-2-ylmethoxy)-1,3,4-thiadiazole-2-carboxylate
CID 80605668
ethyl 1-methyl-5-(3-thiophen-2-ylpropyl)-1,2,4-triazole-3-carboxylate
CID 63382371

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-5-formyl-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate?
The IUPAC name of ethyl 2-bromo-5-formyl-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate (CID 59815038) is ethyl 2-bromo-5-formyl-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-bromo-5-formyl-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-bromo-5-formyl-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate is CCOC(=O)c1c(C=O)nc(Br)n1Cc1cccs1.
What is the InChIKey of ethyl 2-bromo-5-formyl-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate?
The InChIKey is FOGGAUPXQNTBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3S/c1-2-18-11(17)10-9(7-16)14-12(13)15(10)6-8-4-3-5-19-8/h3-5,7H,2,6H2,1H3.
What are the key properties of ethyl 2-bromo-5-formyl-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate?
ethyl 2-bromo-5-formyl-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate has a molecular weight of 343.20 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-5-formyl-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate is sourced from PubChem (CID 59815038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).