3-(6-chloro-2-thiophen-2-ylquinolin-7-yl)-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-4-amine

C23H15ClN5S+ — CID 87102110

About 3-(6-chloro-2-thiophen-2-ylquinolin-7-yl)-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-4-amine

3-(6-chloro-2-thiophen-2-ylquinolin-7-yl)-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 87102110) has the molecular formula C23H15ClN5S+ and a molecular weight of 428.93 g/mol. Its IUPAC name is 3-(6-chloro-2-thiophen-2-ylquinolin-7-yl)-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

• Compound Name: 3-(6-chloro-2-thiophen-2-ylquinolin-7-yl)-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
• PubChem CID: 87102110
• Molecular Formula: C23H15ClN5S+
• Molecular Weight: 428.93 g/mol
• Exact Mass: 428.07
• IUPAC Name: 3-(6-chloro-2-thiophen-2-ylquinolin-7-yl)-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
• SMILES: N[N+]12C=CN=CC1=C(C1=CC=C1)N=C2c1cc2nc(-c3cccs3)ccc2cc1Cl
• InChI: InChI=1S/C23H15ClN5S/c24-17-11-15-6-7-18(21-5-2-10-30-21)27-19(15)12-16(17)23-28-22(14-3-1-4-14)20-13-26-8-9-29(20,23)25/h1-13H,25H2/q+1
• InChIKey: KLUQDRBAEGZAQF-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 63.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.93
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-thiophen-2-ylquinolin-7-yl)-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?

The IUPAC name of 3-(6-chloro-2-thiophen-2-ylquinolin-7-yl)-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 87102110) is 3-(6-chloro-2-thiophen-2-ylquinolin-7-yl)-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-4-amine.

What is the SMILES notation for 3-(6-chloro-2-thiophen-2-ylquinolin-7-yl)-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?

The canonical SMILES for 3-(6-chloro-2-thiophen-2-ylquinolin-7-yl)-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-4-amine is N[N+]12C=CN=CC1=C(C1=CC=C1)N=C2c1cc2nc(-c3cccs3)ccc2cc1Cl.

What is the InChIKey of 3-(6-chloro-2-thiophen-2-ylquinolin-7-yl)-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?

The InChIKey is KLUQDRBAEGZAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN5S/c24-17-11-15-6-7-18(21-5-2-10-30-21)27-19(15)12-16(17)23-28-22(14-3-1-4-14)20-13-26-8-9-29(20,23)25/h1-13H,25H2/q+1.

What are the key properties of 3-(6-chloro-2-thiophen-2-ylquinolin-7-yl)-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?

3-(6-chloro-2-thiophen-2-ylquinolin-7-yl)-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 428.93 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-chloro-2-thiophen-2-ylquinolin-7-yl)-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 87102110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).