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

C17H25N3O4S2 — CID 91757767

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

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-(2,4-dioxocyclopentyl)sulfanylethyl]pentanamide (PubChem CID 91757767) has the molecular formula C17H25N3O4S2 and a molecular weight of 399.54 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-(2,4-dioxocyclopentyl)sulfanylethyl]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-(2,4-dioxocyclopentyl)sulfanylethyl]pentanamide
• PubChem CID: 91757767
• Molecular Formula: C17H25N3O4S2
• Molecular Weight: 399.54 g/mol
• Exact Mass: 399.13
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-(2,4-dioxocyclopentyl)sulfanylethyl]pentanamide
• SMILES: O=C1CC(=O)C(SCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C1
• InChI: InChI=1S/C17H25N3O4S2/c21-10-7-12(22)14(8-10)25-6-5-18-15(23)4-2-1-3-13-16-11(9-26-13)19-17(24)20-16/h11,13-14,16H,1-9H2,(H,18,23)(H2,19,20,24)/t11-,13-,14?,16-/m0/s1
• InChIKey: SZMCPIYEFJEIRR-GOCDRHMWSA-N
• XLogP: 0.86
• TPSA: 104.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.54
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', '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-(2,4-dioxocyclopentyl)sulfanylethyl]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-(2,4-dioxocyclopentyl)sulfanylethyl]pentanamide (CID 91757767) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-(2,4-dioxocyclopentyl)sulfanylethyl]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-(2,4-dioxocyclopentyl)sulfanylethyl]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-(2,4-dioxocyclopentyl)sulfanylethyl]pentanamide is O=C1CC(=O)C(SCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C1.

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-(2,4-dioxocyclopentyl)sulfanylethyl]pentanamide?

The InChIKey is SZMCPIYEFJEIRR-GOCDRHMWSA-N. The full InChI is InChI=1S/C17H25N3O4S2/c21-10-7-12(22)14(8-10)25-6-5-18-15(23)4-2-1-3-13-16-11(9-26-13)19-17(24)20-16/h11,13-14,16H,1-9H2,(H,18,23)(H2,19,20,24)/t11-,13-,14?,16-/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-(2,4-dioxocyclopentyl)sulfanylethyl]pentanamide?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-(2,4-dioxocyclopentyl)sulfanylethyl]pentanamide has a molecular weight of 399.54 g/mol, XLogP of 0.86, 9 rotatable bonds, 3 hydrogen bond donors, and 6 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-(2,4-dioxocyclopentyl)sulfanylethyl]pentanamide is sourced from PubChem (CID 91757767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).