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

C26H32N4O4S — CID 55539014

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

N-(3-methoxypropyl)-2-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 55539014) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-methoxypropyl)-2-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 55539014
• Molecular Formula: C26H32N4O4S
• Molecular Weight: 496.63 g/mol
• Exact Mass: 496.21
• IUPAC Name: N-(3-methoxypropyl)-2-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COCCCNC(=O)c1c(NC(=O)CCC(=O)N2CCC(c3ccccc3)=N2)sc2c1CCCC2
• InChI: InChI=1S/C26H32N4O4S/c1-34-17-7-15-27-25(33)24-19-10-5-6-11-21(19)35-26(24)28-22(31)12-13-23(32)30-16-14-20(29-30)18-8-3-2-4-9-18/h2-4,8-9H,5-7,10-17H2,1H3,(H,27,33)(H,28,31)
• InChIKey: GYUWUNBKXUWMQS-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 100.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.63
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of N-(3-methoxypropyl)-2-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 55539014) is N-(3-methoxypropyl)-2-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for N-(3-methoxypropyl)-2-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COCCCNC(=O)c1c(NC(=O)CCC(=O)N2CCC(c3ccccc3)=N2)sc2c1CCCC2.

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

The InChIKey is GYUWUNBKXUWMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-34-17-7-15-27-25(33)24-19-10-5-6-11-21(19)35-26(24)28-22(31)12-13-23(32)30-16-14-20(29-30)18-8-3-2-4-9-18/h2-4,8-9H,5-7,10-17H2,1H3,(H,27,33)(H,28,31).

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

N-(3-methoxypropyl)-2-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 496.63 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methoxypropyl)-2-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 55539014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).