N-[2-[4-[2-(4-formylphenoxy)ethenoxy]phenyl]ethyl]-2-[4-[6-oxo-10-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)decyl]triazol-1-yl]acetamide

C36H44N6O6S — CID 159534667

About N-[2-[4-[2-(4-formylphenoxy)ethenoxy]phenyl]ethyl]-2-[4-[6-oxo-10-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)decyl]triazol-1-yl]acetamide

N-[2-[4-[2-(4-formylphenoxy)ethenoxy]phenyl]ethyl]-2-[4-[6-oxo-10-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)decyl]triazol-1-yl]acetamide (PubChem CID 159534667) has the molecular formula C36H44N6O6S and a molecular weight of 688.85 g/mol. Its IUPAC name is N-[2-[4-[2-(4-formylphenoxy)ethenoxy]phenyl]ethyl]-2-[4-[6-oxo-10-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)decyl]triazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[4-[2-(4-formylphenoxy)ethenoxy]phenyl]ethyl]-2-[4-[6-oxo-10-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)decyl]triazol-1-yl]acetamide
• PubChem CID: 159534667
• Molecular Formula: C36H44N6O6S
• Molecular Weight: 688.85 g/mol
• Exact Mass: 688.30
• IUPAC Name: N-[2-[4-[2-(4-formylphenoxy)ethenoxy]phenyl]ethyl]-2-[4-[6-oxo-10-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)decyl]triazol-1-yl]acetamide
• SMILES: O=Cc1ccc(OC=COc2ccc(CCNC(=O)Cn3cc(CCCCCC(=O)CCCCC4SCC5NC(=O)NC54)nn3)cc2)cc1
• InChI: InChI=1S/C36H44N6O6S/c43-24-27-12-16-31(17-13-27)48-21-20-47-30-14-10-26(11-15-30)18-19-37-34(45)23-42-22-28(40-41-42)6-2-1-3-7-29(44)8-4-5-9-33-35-32(25-49-33)38-36(46)39-35/h10-17,20-22,24,32-33,35H,1-9,18-19,23,25H2,(H,37,45)(H2,38,39,46)
• InChIKey: XPPFGORCWRKTNS-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 153.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.85
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-(4-formylphenoxy)ethenoxy]phenyl]ethyl]-2-[4-[6-oxo-10-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)decyl]triazol-1-yl]acetamide?

The IUPAC name of N-[2-[4-[2-(4-formylphenoxy)ethenoxy]phenyl]ethyl]-2-[4-[6-oxo-10-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)decyl]triazol-1-yl]acetamide (CID 159534667) is N-[2-[4-[2-(4-formylphenoxy)ethenoxy]phenyl]ethyl]-2-[4-[6-oxo-10-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)decyl]triazol-1-yl]acetamide.

What is the SMILES notation for N-[2-[4-[2-(4-formylphenoxy)ethenoxy]phenyl]ethyl]-2-[4-[6-oxo-10-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)decyl]triazol-1-yl]acetamide?

The canonical SMILES for N-[2-[4-[2-(4-formylphenoxy)ethenoxy]phenyl]ethyl]-2-[4-[6-oxo-10-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)decyl]triazol-1-yl]acetamide is O=Cc1ccc(OC=COc2ccc(CCNC(=O)Cn3cc(CCCCCC(=O)CCCCC4SCC5NC(=O)NC54)nn3)cc2)cc1.

What is the InChIKey of N-[2-[4-[2-(4-formylphenoxy)ethenoxy]phenyl]ethyl]-2-[4-[6-oxo-10-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)decyl]triazol-1-yl]acetamide?

The InChIKey is XPPFGORCWRKTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O6S/c43-24-27-12-16-31(17-13-27)48-21-20-47-30-14-10-26(11-15-30)18-19-37-34(45)23-42-22-28(40-41-42)6-2-1-3-7-29(44)8-4-5-9-33-35-32(25-49-33)38-36(46)39-35/h10-17,20-22,24,32-33,35H,1-9,18-19,23,25H2,(H,37,45)(H2,38,39,46).

What are the key properties of N-[2-[4-[2-(4-formylphenoxy)ethenoxy]phenyl]ethyl]-2-[4-[6-oxo-10-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)decyl]triazol-1-yl]acetamide?

N-[2-[4-[2-(4-formylphenoxy)ethenoxy]phenyl]ethyl]-2-[4-[6-oxo-10-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)decyl]triazol-1-yl]acetamide has a molecular weight of 688.85 g/mol, XLogP of 4.78, 21 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[2-(4-formylphenoxy)ethenoxy]phenyl]ethyl]-2-[4-[6-oxo-10-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)decyl]triazol-1-yl]acetamide is sourced from PubChem (CID 159534667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).