N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide

C26H33N3O4S — CID 42776844

About N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide

N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide (PubChem CID 42776844) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide
• PubChem CID: 42776844
• Molecular Formula: C26H33N3O4S
• Molecular Weight: 483.63 g/mol
• Exact Mass: 483.22
• IUPAC Name: N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide
• SMILES: COCCCN(CC(=O)N(CCOC)Cc1cccn1Cc1ccccc1)C(=O)c1cccs1
• InChI: InChI=1S/C26H33N3O4S/c1-32-16-8-14-29(26(31)24-12-7-18-34-24)21-25(30)28(15-17-33-2)20-23-11-6-13-27(23)19-22-9-4-3-5-10-22/h3-7,9-13,18H,8,14-17,19-21H2,1-2H3
• InChIKey: MOYCBJGONBGZNP-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 64.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.63
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
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-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide?

The IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide (CID 42776844) is N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide.

What is the SMILES notation for N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide?

The canonical SMILES for N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide is COCCCN(CC(=O)N(CCOC)Cc1cccn1Cc1ccccc1)C(=O)c1cccs1.

What is the InChIKey of N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide?

The InChIKey is MOYCBJGONBGZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4S/c1-32-16-8-14-29(26(31)24-12-7-18-34-24)21-25(30)28(15-17-33-2)20-23-11-6-13-27(23)19-22-9-4-3-5-10-22/h3-7,9-13,18H,8,14-17,19-21H2,1-2H3.

What are the key properties of N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide?

N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide has a molecular weight of 483.63 g/mol, XLogP of 3.75, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide is sourced from PubChem (CID 42776844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).