5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

C24H34N6O9S — CID 177473432

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (PubChem CID 177473432) has the molecular formula C24H34N6O9S and a molecular weight of 582.64 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide.

Molecular Properties

• Compound Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
• PubChem CID: 177473432
• Molecular Formula: C24H34N6O9S
• Molecular Weight: 582.64 g/mol
• Exact Mass: 582.21
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
• SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCOCCOc1ccc([N+](=O)[O-])c2nonc12
• InChI: InChI=1S/C24H34N6O9S/c31-20(4-2-1-3-19-21-16(15-40-19)26-24(32)27-21)25-7-8-35-9-10-36-11-12-37-13-14-38-18-6-5-17(30(33)34)22-23(18)29-39-28-22/h5-6,16,19,21H,1-4,7-15H2,(H,25,31)(H2,26,27,32)/t16-,19-,21-/m0/s1
• InChIKey: AOWPAWMVMOESTL-LRQRDZAKSA-N
• XLogP: 1.40
• TPSA: 189.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.64
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (CID 177473432) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide.

What is the SMILES notation for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCOCCOc1ccc([N+](=O)[O-])c2nonc12.

What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The InChIKey is AOWPAWMVMOESTL-LRQRDZAKSA-N. The full InChI is InChI=1S/C24H34N6O9S/c31-20(4-2-1-3-19-21-16(15-40-19)26-24(32)27-21)25-7-8-35-9-10-36-11-12-37-13-14-38-18-6-5-17(30(33)34)22-23(18)29-39-28-22/h5-6,16,19,21H,1-4,7-15H2,(H,25,31)(H2,26,27,32)/t16-,19-,21-/m0/s1.

What are the key properties of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide has a molecular weight of 582.64 g/mol, XLogP of 1.40, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is sourced from PubChem (CID 177473432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).