N-[3-[7-(2-bromoethoxy)-1-oxo-4H-isoquinolin-2-ium-2-yl]-4-methylphenyl]-2-thiophen-2-ylpyridine-4-carboxamide

C28H23BrN3O3S+ — CID 90703570

About N-[3-[7-(2-bromoethoxy)-1-oxo-4H-isoquinolin-2-ium-2-yl]-4-methylphenyl]-2-thiophen-2-ylpyridine-4-carboxamide

N-[3-[7-(2-bromoethoxy)-1-oxo-4H-isoquinolin-2-ium-2-yl]-4-methylphenyl]-2-thiophen-2-ylpyridine-4-carboxamide (PubChem CID 90703570) has the molecular formula C28H23BrN3O3S+ and a molecular weight of 561.48 g/mol. Its IUPAC name is N-[3-[7-(2-bromoethoxy)-1-oxo-4H-isoquinolin-2-ium-2-yl]-4-methylphenyl]-2-thiophen-2-ylpyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[7-(2-bromoethoxy)-1-oxo-4H-isoquinolin-2-ium-2-yl]-4-methylphenyl]-2-thiophen-2-ylpyridine-4-carboxamide
• PubChem CID: 90703570
• Molecular Formula: C28H23BrN3O3S+
• Molecular Weight: 561.48 g/mol
• Exact Mass: 560.06
• IUPAC Name: N-[3-[7-(2-bromoethoxy)-1-oxo-4H-isoquinolin-2-ium-2-yl]-4-methylphenyl]-2-thiophen-2-ylpyridine-4-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccnc(-c3cccs3)c2)cc1[N+]1=CCc2ccc(OCCBr)cc2C1=O
• InChI: InChI=1S/C28H22BrN3O3S/c1-18-4-6-21(31-27(33)20-8-11-30-24(15-20)26-3-2-14-36-26)16-25(18)32-12-9-19-5-7-22(35-13-10-29)17-23(19)28(32)34/h2-8,11-12,14-17H,9-10,13H2,1H3/p+1
• InChIKey: VUVFJBLXYKDFGR-UHFFFAOYSA-O
• XLogP: 6.26
• TPSA: 71.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.48
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-(2-bromoethoxy)-1-oxo-4H-isoquinolin-2-ium-2-yl]-4-methylphenyl]-2-thiophen-2-ylpyridine-4-carboxamide?

The IUPAC name of N-[3-[7-(2-bromoethoxy)-1-oxo-4H-isoquinolin-2-ium-2-yl]-4-methylphenyl]-2-thiophen-2-ylpyridine-4-carboxamide (CID 90703570) is N-[3-[7-(2-bromoethoxy)-1-oxo-4H-isoquinolin-2-ium-2-yl]-4-methylphenyl]-2-thiophen-2-ylpyridine-4-carboxamide.

What is the SMILES notation for N-[3-[7-(2-bromoethoxy)-1-oxo-4H-isoquinolin-2-ium-2-yl]-4-methylphenyl]-2-thiophen-2-ylpyridine-4-carboxamide?

The canonical SMILES for N-[3-[7-(2-bromoethoxy)-1-oxo-4H-isoquinolin-2-ium-2-yl]-4-methylphenyl]-2-thiophen-2-ylpyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(-c3cccs3)c2)cc1[N+]1=CCc2ccc(OCCBr)cc2C1=O.

What is the InChIKey of N-[3-[7-(2-bromoethoxy)-1-oxo-4H-isoquinolin-2-ium-2-yl]-4-methylphenyl]-2-thiophen-2-ylpyridine-4-carboxamide?

The InChIKey is VUVFJBLXYKDFGR-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H22BrN3O3S/c1-18-4-6-21(31-27(33)20-8-11-30-24(15-20)26-3-2-14-36-26)16-25(18)32-12-9-19-5-7-22(35-13-10-29)17-23(19)28(32)34/h2-8,11-12,14-17H,9-10,13H2,1H3/p+1.

What are the key properties of N-[3-[7-(2-bromoethoxy)-1-oxo-4H-isoquinolin-2-ium-2-yl]-4-methylphenyl]-2-thiophen-2-ylpyridine-4-carboxamide?

N-[3-[7-(2-bromoethoxy)-1-oxo-4H-isoquinolin-2-ium-2-yl]-4-methylphenyl]-2-thiophen-2-ylpyridine-4-carboxamide has a molecular weight of 561.48 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[7-(2-bromoethoxy)-1-oxo-4H-isoquinolin-2-ium-2-yl]-4-methylphenyl]-2-thiophen-2-ylpyridine-4-carboxamide is sourced from PubChem (CID 90703570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).