2-[[2-(2,4-dimethylquinolin-3-yl)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C26H31N3O3S — CID 55371045

About 2-[[2-(2,4-dimethylquinolin-3-yl)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-(2,4-dimethylquinolin-3-yl)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 55371045) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is 2-[[2-(2,4-dimethylquinolin-3-yl)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-(2,4-dimethylquinolin-3-yl)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 55371045
• Molecular Formula: C26H31N3O3S
• Molecular Weight: 465.62 g/mol
• Exact Mass: 465.21
• IUPAC Name: 2-[[2-(2,4-dimethylquinolin-3-yl)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COCCCNC(=O)c1c(NC(=O)Cc2c(C)nc3ccccc3c2C)sc2c1CCCC2
• InChI: InChI=1S/C26H31N3O3S/c1-16-18-9-4-6-11-21(18)28-17(2)20(16)15-23(30)29-26-24(25(31)27-13-8-14-32-3)19-10-5-7-12-22(19)33-26/h4,6,9,11H,5,7-8,10,12-15H2,1-3H3,(H,27,31)(H,29,30)
• InChIKey: NYKGLNBCTJKRTR-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.62
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dimethylquinolin-3-yl)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[[2-(2,4-dimethylquinolin-3-yl)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 55371045) is 2-[[2-(2,4-dimethylquinolin-3-yl)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 2-[[2-(2,4-dimethylquinolin-3-yl)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 2-[[2-(2,4-dimethylquinolin-3-yl)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COCCCNC(=O)c1c(NC(=O)Cc2c(C)nc3ccccc3c2C)sc2c1CCCC2.

What is the InChIKey of 2-[[2-(2,4-dimethylquinolin-3-yl)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is NYKGLNBCTJKRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-16-18-9-4-6-11-21(18)28-17(2)20(16)15-23(30)29-26-24(25(31)27-13-8-14-32-3)19-10-5-7-12-22(19)33-26/h4,6,9,11H,5,7-8,10,12-15H2,1-3H3,(H,27,31)(H,29,30).

What are the key properties of 2-[[2-(2,4-dimethylquinolin-3-yl)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

2-[[2-(2,4-dimethylquinolin-3-yl)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 465.62 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2,4-dimethylquinolin-3-yl)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 55371045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).