1-[5-[(3aR,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

C14H19N3O8S2 — CID 126969233

About 1-[5-[(3aR,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

1-[5-[(3aR,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 126969233) has the molecular formula C14H19N3O8S2 and a molecular weight of 421.45 g/mol. Its IUPAC name is 1-[5-[(3aR,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

• Compound Name: 1-[5-[(3aR,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
• PubChem CID: 126969233
• Molecular Formula: C14H19N3O8S2
• Molecular Weight: 421.45 g/mol
• Exact Mass: 421.06
• IUPAC Name: 1-[5-[(3aR,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
• SMILES: O=C1N[C@H]2CSC(CCCCC(=O)ON3C(=O)CC(S(=O)(=O)O)C3=O)[C@@H]2N1
• InChI: InChI=1S/C14H19N3O8S2/c18-10-5-9(27(22,23)24)13(20)17(10)25-11(19)4-2-1-3-8-12-7(6-26-8)15-14(21)16-12/h7-9,12H,1-6H2,(H2,15,16,21)(H,22,23,24)/t7-,8?,9?,12+/m0/s1
• InChIKey: YCZTUBHUGXHSKE-SYUGHXRZSA-N
• XLogP: -0.81
• TPSA: 159.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.45
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3aR,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?

The IUPAC name of 1-[5-[(3aR,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (CID 126969233) is 1-[5-[(3aR,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.

What is the SMILES notation for 1-[5-[(3aR,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?

The canonical SMILES for 1-[5-[(3aR,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is O=C1N[C@H]2CSC(CCCCC(=O)ON3C(=O)CC(S(=O)(=O)O)C3=O)[C@@H]2N1.

What is the InChIKey of 1-[5-[(3aR,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?

The InChIKey is YCZTUBHUGXHSKE-SYUGHXRZSA-N. The full InChI is InChI=1S/C14H19N3O8S2/c18-10-5-9(27(22,23)24)13(20)17(10)25-11(19)4-2-1-3-8-12-7(6-26-8)15-14(21)16-12/h7-9,12H,1-6H2,(H2,15,16,21)(H,22,23,24)/t7-,8?,9?,12+/m0/s1.

What are the key properties of 1-[5-[(3aR,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?

1-[5-[(3aR,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 421.45 g/mol, XLogP of -0.81, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(3aR,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 126969233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).