methyl 2-(4-cyanophenyl)-3-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxylate

C21H15N3O2S — CID 53299503

IUPACmethyl 2-(4-cyanophenyl)-3-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc(C#N)cc3)c(Cc3ccsc3)n2c1
InChIInChI=1S/C21H15N3O2S/c1-26-21(25)17-6-7-19-23-20(16-4-2-14(11-22)3-5-16)18(24(19)12-17)10-15-8-9-27-13-15/h2-9,12-13H,10H2,1H3
InChIKeyQVQUKKWIAQVTPT-UHFFFAOYSA-N
MW373.44 g/mol
LogP4.31
Rot. Bonds4

About methyl 2-(4-cyanophenyl)-3-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxylate

methyl 2-(4-cyanophenyl)-3-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxylate (PubChem CID 53299503) has the molecular formula C21H15N3O2S and a molecular weight of 373.44 g/mol. Its IUPAC name is methyl 2-(4-cyanophenyl)-3-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-cyanophenyl)-3-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxylate
PubChem CID53299503
Molecular FormulaC21H15N3O2S
Molecular Weight373.44 g/mol
Exact Mass373.09
IUPAC Namemethyl 2-(4-cyanophenyl)-3-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc(C#N)cc3)c(Cc3ccsc3)n2c1
InChIInChI=1S/C21H15N3O2S/c1-26-21(25)17-6-7-19-23-20(16-4-2-14(11-22)3-5-16)18(24(19)12-17)10-15-8-9-27-13-15/h2-9,12-13H,10H2,1H3
InChIKeyQVQUKKWIAQVTPT-UHFFFAOYSA-N
XLogP4.31
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-cyanophenyl)-3-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxylate?
The IUPAC name of methyl 2-(4-cyanophenyl)-3-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxylate (CID 53299503) is methyl 2-(4-cyanophenyl)-3-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxylate.
What is the SMILES notation for methyl 2-(4-cyanophenyl)-3-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxylate?
The canonical SMILES for methyl 2-(4-cyanophenyl)-3-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxylate is COC(=O)c1ccc2nc(-c3ccc(C#N)cc3)c(Cc3ccsc3)n2c1.
What is the InChIKey of methyl 2-(4-cyanophenyl)-3-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxylate?
The InChIKey is QVQUKKWIAQVTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2S/c1-26-21(25)17-6-7-19-23-20(16-4-2-14(11-22)3-5-16)18(24(19)12-17)10-15-8-9-27-13-15/h2-9,12-13H,10H2,1H3.
What are the key properties of methyl 2-(4-cyanophenyl)-3-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxylate?
methyl 2-(4-cyanophenyl)-3-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxylate has a molecular weight of 373.44 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-cyanophenyl)-3-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 53299503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).