1-[2-methyl-6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)hexyl]pyrrolidine-2,5-dione

C16H25N3O3S — CID 118245352

About 1-[2-methyl-6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)hexyl]pyrrolidine-2,5-dione

1-[2-methyl-6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)hexyl]pyrrolidine-2,5-dione (PubChem CID 118245352) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is 1-[2-methyl-6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)hexyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[2-methyl-6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)hexyl]pyrrolidine-2,5-dione
• PubChem CID: 118245352
• Molecular Formula: C16H25N3O3S
• Molecular Weight: 339.46 g/mol
• Exact Mass: 339.16
• IUPAC Name: 1-[2-methyl-6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)hexyl]pyrrolidine-2,5-dione
• SMILES: CC(CCCCC1SCC2NC(=O)NC21)CN1C(=O)CCC1=O
• InChI: InChI=1S/C16H25N3O3S/c1-10(8-19-13(20)6-7-14(19)21)4-2-3-5-12-15-11(9-23-12)17-16(22)18-15/h10-12,15H,2-9H2,1H3,(H2,17,18,22)
• InChIKey: WLHCNOVQKRQYKL-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.46
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)hexyl]pyrrolidine-2,5-dione?

The IUPAC name of 1-[2-methyl-6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)hexyl]pyrrolidine-2,5-dione (CID 118245352) is 1-[2-methyl-6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)hexyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-[2-methyl-6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)hexyl]pyrrolidine-2,5-dione?

The canonical SMILES for 1-[2-methyl-6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)hexyl]pyrrolidine-2,5-dione is CC(CCCCC1SCC2NC(=O)NC21)CN1C(=O)CCC1=O.

What is the InChIKey of 1-[2-methyl-6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)hexyl]pyrrolidine-2,5-dione?

The InChIKey is WLHCNOVQKRQYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-10(8-19-13(20)6-7-14(19)21)4-2-3-5-12-15-11(9-23-12)17-16(22)18-15/h10-12,15H,2-9H2,1H3,(H2,17,18,22).

What are the key properties of 1-[2-methyl-6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)hexyl]pyrrolidine-2,5-dione?

1-[2-methyl-6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)hexyl]pyrrolidine-2,5-dione has a molecular weight of 339.46 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methyl-6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)hexyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 118245352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).