5-chloro-1,6-naphthyridine;2-(1,6-naphthyridin-5-yl)-1,3-thiazole;2-(5,6,7,8-tetrahydroisoquinolin-1-yl)-1,3-thiazole

C31H24ClN7S2 — CID 161108008

About 5-chloro-1,6-naphthyridine;2-(1,6-naphthyridin-5-yl)-1,3-thiazole;2-(5,6,7,8-tetrahydroisoquinolin-1-yl)-1,3-thiazole

5-chloro-1,6-naphthyridine;2-(1,6-naphthyridin-5-yl)-1,3-thiazole;2-(5,6,7,8-tetrahydroisoquinolin-1-yl)-1,3-thiazole (PubChem CID 161108008) has the molecular formula C31H24ClN7S2 and a molecular weight of 594.17 g/mol. Its IUPAC name is 5-chloro-1,6-naphthyridine;2-(1,6-naphthyridin-5-yl)-1,3-thiazole;2-(5,6,7,8-tetrahydroisoquinolin-1-yl)-1,3-thiazole.

Molecular Properties

• Compound Name: 5-chloro-1,6-naphthyridine;2-(1,6-naphthyridin-5-yl)-1,3-thiazole;2-(5,6,7,8-tetrahydroisoquinolin-1-yl)-1,3-thiazole
• PubChem CID: 161108008
• Molecular Formula: C31H24ClN7S2
• Molecular Weight: 594.17 g/mol
• Exact Mass: 593.12
• IUPAC Name: 5-chloro-1,6-naphthyridine;2-(1,6-naphthyridin-5-yl)-1,3-thiazole;2-(5,6,7,8-tetrahydroisoquinolin-1-yl)-1,3-thiazole
• SMILES: Clc1nccc2ncccc12.c1cnc2ccnc(-c3nccs3)c2c1.c1csc(-c2nccc3c2CCCC3)n1
• InChI: InChI=1S/C12H12N2S.C11H7N3S.C8H5ClN2/c1-2-4-10-9(3-1)5-6-13-11(10)12-14-7-8-15-12;1-2-8-9(12-4-1)3-5-13-10(8)11-14-6-7-15-11;9-8-6-2-1-4-10-7(6)3-5-11-8/h5-8H,1-4H2;1-7H;1-5H
• InChIKey: UJHWMAUKEWLZQP-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 90.23 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.17
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,6-naphthyridine;2-(1,6-naphthyridin-5-yl)-1,3-thiazole;2-(5,6,7,8-tetrahydroisoquinolin-1-yl)-1,3-thiazole?

The IUPAC name of 5-chloro-1,6-naphthyridine;2-(1,6-naphthyridin-5-yl)-1,3-thiazole;2-(5,6,7,8-tetrahydroisoquinolin-1-yl)-1,3-thiazole (CID 161108008) is 5-chloro-1,6-naphthyridine;2-(1,6-naphthyridin-5-yl)-1,3-thiazole;2-(5,6,7,8-tetrahydroisoquinolin-1-yl)-1,3-thiazole.

What is the SMILES notation for 5-chloro-1,6-naphthyridine;2-(1,6-naphthyridin-5-yl)-1,3-thiazole;2-(5,6,7,8-tetrahydroisoquinolin-1-yl)-1,3-thiazole?

The canonical SMILES for 5-chloro-1,6-naphthyridine;2-(1,6-naphthyridin-5-yl)-1,3-thiazole;2-(5,6,7,8-tetrahydroisoquinolin-1-yl)-1,3-thiazole is Clc1nccc2ncccc12.c1cnc2ccnc(-c3nccs3)c2c1.c1csc(-c2nccc3c2CCCC3)n1.

What is the InChIKey of 5-chloro-1,6-naphthyridine;2-(1,6-naphthyridin-5-yl)-1,3-thiazole;2-(5,6,7,8-tetrahydroisoquinolin-1-yl)-1,3-thiazole?

The InChIKey is UJHWMAUKEWLZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S.C11H7N3S.C8H5ClN2/c1-2-4-10-9(3-1)5-6-13-11(10)12-14-7-8-15-12;1-2-8-9(12-4-1)3-5-13-10(8)11-14-6-7-15-11;9-8-6-2-1-4-10-7(6)3-5-11-8/h5-8H,1-4H2;1-7H;1-5H.

What are the key properties of 5-chloro-1,6-naphthyridine;2-(1,6-naphthyridin-5-yl)-1,3-thiazole;2-(5,6,7,8-tetrahydroisoquinolin-1-yl)-1,3-thiazole?

5-chloro-1,6-naphthyridine;2-(1,6-naphthyridin-5-yl)-1,3-thiazole;2-(5,6,7,8-tetrahydroisoquinolin-1-yl)-1,3-thiazole has a molecular weight of 594.17 g/mol, XLogP of 8.12, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1,6-naphthyridine;2-(1,6-naphthyridin-5-yl)-1,3-thiazole;2-(5,6,7,8-tetrahydroisoquinolin-1-yl)-1,3-thiazole is sourced from PubChem (CID 161108008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).