5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2,2-dimethoxyethyl)pentanamide;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-oxoethyl)pentanamide

C26H44N6O7S2 — CID 121331736

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2,2-dimethoxyethyl)pentanamide;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-oxoethyl)pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2,2-dimethoxyethyl)pentanamide;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-oxoethyl)pentanamide (PubChem CID 121331736) has the molecular formula C26H44N6O7S2 and a molecular weight of 616.81 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-dimethoxyethyl)pentanamide;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-oxoethyl)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-dimethoxyethyl)pentanamide;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-oxoethyl)pentanamide
• PubChem CID: 121331736
• Molecular Formula: C26H44N6O7S2
• Molecular Weight: 616.81 g/mol
• Exact Mass: 616.27
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2,2-dimethoxyethyl)pentanamide;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-oxoethyl)pentanamide
• SMILES: COC(CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)OC.O=CCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C14H25N3O4S.C12H19N3O3S/c1-20-12(21-2)7-15-11(18)6-4-3-5-10-13-9(8-22-10)16-14(19)17-13;16-6-5-13-10(17)4-2-1-3-9-11-8(7-19-9)14-12(18)15-11/h9-10,12-13H,3-8H2,1-2H3,(H,15,18)(H2,16,17,19);6,8-9,11H,1-5,7H2,(H,13,17)(H2,14,15,18)/t9-,10-,13-;8-,9-,11-/m00/s1
• InChIKey: UEOAUDYZOKKEFR-FGXLFKEDSA-N
• XLogP: 0.47
• TPSA: 175.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.81
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-dimethoxyethyl)pentanamide;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-oxoethyl)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-dimethoxyethyl)pentanamide;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-oxoethyl)pentanamide (CID 121331736) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2,2-dimethoxyethyl)pentanamide;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-oxoethyl)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-dimethoxyethyl)pentanamide;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-oxoethyl)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-dimethoxyethyl)pentanamide;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-oxoethyl)pentanamide is COC(CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)OC.O=CCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.

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-dimethoxyethyl)pentanamide;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-oxoethyl)pentanamide?

The InChIKey is UEOAUDYZOKKEFR-FGXLFKEDSA-N. The full InChI is InChI=1S/C14H25N3O4S.C12H19N3O3S/c1-20-12(21-2)7-15-11(18)6-4-3-5-10-13-9(8-22-10)16-14(19)17-13;16-6-5-13-10(17)4-2-1-3-9-11-8(7-19-9)14-12(18)15-11/h9-10,12-13H,3-8H2,1-2H3,(H,15,18)(H2,16,17,19);6,8-9,11H,1-5,7H2,(H,13,17)(H2,14,15,18)/t9-,10-,13-;8-,9-,11-/m00/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-dimethoxyethyl)pentanamide;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-oxoethyl)pentanamide?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2,2-dimethoxyethyl)pentanamide;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-oxoethyl)pentanamide has a molecular weight of 616.81 g/mol, XLogP of 0.47, 16 rotatable bonds, 6 hydrogen bond donors, and 9 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-dimethoxyethyl)pentanamide;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-oxoethyl)pentanamide is sourced from PubChem (CID 121331736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).