4-[3-(thiophen-3-ylmethyl)imidazo[2,1-a]isoquinolin-2-yl]benzonitrile

C23H15N3S — CID 53299375

IUPAC4-[3-(thiophen-3-ylmethyl)imidazo[2,1-a]isoquinolin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc3c4ccccc4ccn3c2Cc2ccsc2)cc1
InChIInChI=1S/C23H15N3S/c24-14-16-5-7-19(8-6-16)22-21(13-17-10-12-27-15-17)26-11-9-18-3-1-2-4-20(18)23(26)25-22/h1-12,15H,13H2
InChIKeyDJVBISWETWUOJG-UHFFFAOYSA-N
MW365.46 g/mol
LogP5.68
Rot. Bonds3

About 4-[3-(thiophen-3-ylmethyl)imidazo[2,1-a]isoquinolin-2-yl]benzonitrile

4-[3-(thiophen-3-ylmethyl)imidazo[2,1-a]isoquinolin-2-yl]benzonitrile (PubChem CID 53299375) has the molecular formula C23H15N3S and a molecular weight of 365.46 g/mol. Its IUPAC name is 4-[3-(thiophen-3-ylmethyl)imidazo[2,1-a]isoquinolin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(thiophen-3-ylmethyl)imidazo[2,1-a]isoquinolin-2-yl]benzonitrile
PubChem CID53299375
Molecular FormulaC23H15N3S
Molecular Weight365.46 g/mol
Exact Mass365.10
IUPAC Name4-[3-(thiophen-3-ylmethyl)imidazo[2,1-a]isoquinolin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc3c4ccccc4ccn3c2Cc2ccsc2)cc1
InChIInChI=1S/C23H15N3S/c24-14-16-5-7-19(8-6-16)22-21(13-17-10-12-27-15-17)26-11-9-18-3-1-2-4-20(18)23(26)25-22/h1-12,15H,13H2
InChIKeyDJVBISWETWUOJG-UHFFFAOYSA-N
XLogP5.68
TPSA41.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.46
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(thiophen-3-ylmethyl)imidazo[2,1-a]isoquinolin-2-yl]benzonitrile?
The IUPAC name of 4-[3-(thiophen-3-ylmethyl)imidazo[2,1-a]isoquinolin-2-yl]benzonitrile (CID 53299375) is 4-[3-(thiophen-3-ylmethyl)imidazo[2,1-a]isoquinolin-2-yl]benzonitrile.
What is the SMILES notation for 4-[3-(thiophen-3-ylmethyl)imidazo[2,1-a]isoquinolin-2-yl]benzonitrile?
The canonical SMILES for 4-[3-(thiophen-3-ylmethyl)imidazo[2,1-a]isoquinolin-2-yl]benzonitrile is N#Cc1ccc(-c2nc3c4ccccc4ccn3c2Cc2ccsc2)cc1.
What is the InChIKey of 4-[3-(thiophen-3-ylmethyl)imidazo[2,1-a]isoquinolin-2-yl]benzonitrile?
The InChIKey is DJVBISWETWUOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3S/c24-14-16-5-7-19(8-6-16)22-21(13-17-10-12-27-15-17)26-11-9-18-3-1-2-4-20(18)23(26)25-22/h1-12,15H,13H2.
What are the key properties of 4-[3-(thiophen-3-ylmethyl)imidazo[2,1-a]isoquinolin-2-yl]benzonitrile?
4-[3-(thiophen-3-ylmethyl)imidazo[2,1-a]isoquinolin-2-yl]benzonitrile has a molecular weight of 365.46 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(thiophen-3-ylmethyl)imidazo[2,1-a]isoquinolin-2-yl]benzonitrile is sourced from PubChem (CID 53299375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).