methyl 2-(3-bromophenyl)-3-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxylate

C20H15BrN2O2S — CID 51359848

IUPACmethyl 2-(3-bromophenyl)-3-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3cccc(Br)c3)c(Cc3ccsc3)n2c1
InChIInChI=1S/C20H15BrN2O2S/c1-25-20(24)15-5-6-18-22-19(14-3-2-4-16(21)10-14)17(23(18)11-15)9-13-7-8-26-12-13/h2-8,10-12H,9H2,1H3
InChIKeyCHIXCMHWVYUEDW-UHFFFAOYSA-N
MW427.32 g/mol
LogP5.20
Rot. Bonds4

About methyl 2-(3-bromophenyl)-3-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxylate

methyl 2-(3-bromophenyl)-3-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxylate (PubChem CID 51359848) has the molecular formula C20H15BrN2O2S and a molecular weight of 427.32 g/mol. Its IUPAC name is methyl 2-(3-bromophenyl)-3-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-bromophenyl)-3-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxylate
PubChem CID51359848
Molecular FormulaC20H15BrN2O2S
Molecular Weight427.32 g/mol
Exact Mass426.00
IUPAC Namemethyl 2-(3-bromophenyl)-3-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3cccc(Br)c3)c(Cc3ccsc3)n2c1
InChIInChI=1S/C20H15BrN2O2S/c1-25-20(24)15-5-6-18-22-19(14-3-2-4-16(21)10-14)17(23(18)11-15)9-13-7-8-26-12-13/h2-8,10-12H,9H2,1H3
InChIKeyCHIXCMHWVYUEDW-UHFFFAOYSA-N
XLogP5.20
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.32
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromophenyl)-3-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxylate?
The IUPAC name of methyl 2-(3-bromophenyl)-3-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxylate (CID 51359848) is methyl 2-(3-bromophenyl)-3-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxylate.
What is the SMILES notation for methyl 2-(3-bromophenyl)-3-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxylate?
The canonical SMILES for methyl 2-(3-bromophenyl)-3-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxylate is COC(=O)c1ccc2nc(-c3cccc(Br)c3)c(Cc3ccsc3)n2c1.
What is the InChIKey of methyl 2-(3-bromophenyl)-3-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxylate?
The InChIKey is CHIXCMHWVYUEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O2S/c1-25-20(24)15-5-6-18-22-19(14-3-2-4-16(21)10-14)17(23(18)11-15)9-13-7-8-26-12-13/h2-8,10-12H,9H2,1H3.
What are the key properties of methyl 2-(3-bromophenyl)-3-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxylate?
methyl 2-(3-bromophenyl)-3-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxylate has a molecular weight of 427.32 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromophenyl)-3-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 51359848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).