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

C25H28N4O4S — CID 55875769

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

N-(3-methoxypropyl)-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 55875769) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-methoxypropyl)-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 55875769
• Molecular Formula: C25H28N4O4S
• Molecular Weight: 480.59 g/mol
• Exact Mass: 480.18
• IUPAC Name: N-(3-methoxypropyl)-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COCCCNC(=O)c1c(NC(=O)Cn2nc(-c3ccccc3)ccc2=O)sc2c1CCCC2
• InChI: InChI=1S/C25H28N4O4S/c1-33-15-7-14-26-24(32)23-18-10-5-6-11-20(18)34-25(23)27-21(30)16-29-22(31)13-12-19(28-29)17-8-3-2-4-9-17/h2-4,8-9,12-13H,5-7,10-11,14-16H2,1H3,(H,26,32)(H,27,30)
• InChIKey: HQCIVUACGCHRRA-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.59
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(3-methoxypropyl)-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 55875769) is N-(3-methoxypropyl)-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for N-(3-methoxypropyl)-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COCCCNC(=O)c1c(NC(=O)Cn2nc(-c3ccccc3)ccc2=O)sc2c1CCCC2.

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

The InChIKey is HQCIVUACGCHRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-33-15-7-14-26-24(32)23-18-10-5-6-11-20(18)34-25(23)27-21(30)16-29-22(31)13-12-19(28-29)17-8-3-2-4-9-17/h2-4,8-9,12-13H,5-7,10-11,14-16H2,1H3,(H,26,32)(H,27,30).

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

N-(3-methoxypropyl)-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 480.59 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methoxypropyl)-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 55875769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).