2-tert-butyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]imidazo[1,2-a]pyridine-7-carbonitrile

C22H21N3S — CID 59176752

IUPAC2-tert-butyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]imidazo[1,2-a]pyridine-7-carbonitrile
SMILESCc1cccc2scc(Cc3c(C(C)(C)C)nc4cc(C#N)ccn34)c12
InChIInChI=1S/C22H21N3S/c1-14-6-5-7-18-20(14)16(13-26-18)11-17-21(22(2,3)4)24-19-10-15(12-23)8-9-25(17)19/h5-10,13H,11H2,1-4H3
InChIKeyZMSBZAKLBBWKID-UHFFFAOYSA-N
MW359.50 g/mol
LogP5.62
Rot. Bonds2

About 2-tert-butyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]imidazo[1,2-a]pyridine-7-carbonitrile

2-tert-butyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]imidazo[1,2-a]pyridine-7-carbonitrile (PubChem CID 59176752) has the molecular formula C22H21N3S and a molecular weight of 359.50 g/mol. Its IUPAC name is 2-tert-butyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]imidazo[1,2-a]pyridine-7-carbonitrile.

Molecular Properties

Compound Name2-tert-butyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]imidazo[1,2-a]pyridine-7-carbonitrile
PubChem CID59176752
Molecular FormulaC22H21N3S
Molecular Weight359.50 g/mol
Exact Mass359.15
IUPAC Name2-tert-butyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]imidazo[1,2-a]pyridine-7-carbonitrile
SMILESCc1cccc2scc(Cc3c(C(C)(C)C)nc4cc(C#N)ccn34)c12
InChIInChI=1S/C22H21N3S/c1-14-6-5-7-18-20(14)16(13-26-18)11-17-21(22(2,3)4)24-19-10-15(12-23)8-9-25(17)19/h5-10,13H,11H2,1-4H3
InChIKeyZMSBZAKLBBWKID-UHFFFAOYSA-N
XLogP5.62
TPSA41.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.50
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-tert-butyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]imidazo[1,2-a]pyridine-7-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]imidazo[1,2-a]pyridine-7-carbonitrile?
The IUPAC name of 2-tert-butyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]imidazo[1,2-a]pyridine-7-carbonitrile (CID 59176752) is 2-tert-butyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]imidazo[1,2-a]pyridine-7-carbonitrile.
What is the SMILES notation for 2-tert-butyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]imidazo[1,2-a]pyridine-7-carbonitrile?
The canonical SMILES for 2-tert-butyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]imidazo[1,2-a]pyridine-7-carbonitrile is Cc1cccc2scc(Cc3c(C(C)(C)C)nc4cc(C#N)ccn34)c12.
What is the InChIKey of 2-tert-butyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]imidazo[1,2-a]pyridine-7-carbonitrile?
The InChIKey is ZMSBZAKLBBWKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3S/c1-14-6-5-7-18-20(14)16(13-26-18)11-17-21(22(2,3)4)24-19-10-15(12-23)8-9-25(17)19/h5-10,13H,11H2,1-4H3.
What are the key properties of 2-tert-butyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]imidazo[1,2-a]pyridine-7-carbonitrile?
2-tert-butyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]imidazo[1,2-a]pyridine-7-carbonitrile has a molecular weight of 359.50 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]imidazo[1,2-a]pyridine-7-carbonitrile is sourced from PubChem (CID 59176752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).