5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[2-[2-(2,5-diformylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

C30H47N3O9S — CID 123301492

About 5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[2-[2-(2,5-diformylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[2-[2-(2,5-diformylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (PubChem CID 123301492) has the molecular formula C30H47N3O9S and a molecular weight of 625.79 g/mol. Its IUPAC name is 5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[2-[2-(2,5-diformylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide.

Molecular Properties

• Compound Name: 5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[2-[2-(2,5-diformylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
• PubChem CID: 123301492
• Molecular Formula: C30H47N3O9S
• Molecular Weight: 625.79 g/mol
• Exact Mass: 625.30
• IUPAC Name: 5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[2-[2-(2,5-diformylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
• SMILES: O=Cc1ccc(C=O)c(OCCOCCOCCOCCOCCOCCNC(=O)CCCCC2SCC3NCNC32)c1
• InChI: InChI=1S/C30H47N3O9S/c34-20-24-5-6-25(21-35)27(19-24)42-18-17-41-16-15-40-14-13-39-12-11-38-10-9-37-8-7-31-29(36)4-2-1-3-28-30-26(22-43-28)32-23-33-30/h5-6,19-21,26,28,30,32-33H,1-4,7-18,22-23H2,(H,31,36)
• InChIKey: GJVNEHLWKXEJCS-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 142.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.79
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[2-[2-(2,5-diformylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The IUPAC name of 5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[2-[2-(2,5-diformylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (CID 123301492) is 5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[2-[2-(2,5-diformylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide.

What is the SMILES notation for 5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[2-[2-(2,5-diformylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The canonical SMILES for 5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[2-[2-(2,5-diformylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is O=Cc1ccc(C=O)c(OCCOCCOCCOCCOCCOCCNC(=O)CCCCC2SCC3NCNC32)c1.

What is the InChIKey of 5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[2-[2-(2,5-diformylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The InChIKey is GJVNEHLWKXEJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N3O9S/c34-20-24-5-6-25(21-35)27(19-24)42-18-17-41-16-15-40-14-13-39-12-11-38-10-9-37-8-7-31-29(36)4-2-1-3-28-30-26(22-43-28)32-23-33-30/h5-6,19-21,26,28,30,32-33H,1-4,7-18,22-23H2,(H,31,36).

What are the key properties of 5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[2-[2-(2,5-diformylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[2-[2-(2,5-diformylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide has a molecular weight of 625.79 g/mol, XLogP of 1.45, 26 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[2-[2-[2-(2,5-diformylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is sourced from PubChem (CID 123301492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).