sodium 2,5-dioxo-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxy]pyrrolidine-3-sulfonate

C14H18N3NaO8S2 — CID 23700297

About sodium 2,5-dioxo-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxy]pyrrolidine-3-sulfonate

sodium 2,5-dioxo-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxy]pyrrolidine-3-sulfonate (PubChem CID 23700297) has the molecular formula C14H18N3NaO8S2 and a molecular weight of 443.44 g/mol. Its IUPAC name is sodium 2,5-dioxo-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxy]pyrrolidine-3-sulfonate.

Molecular Properties

• Compound Name: sodium 2,5-dioxo-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxy]pyrrolidine-3-sulfonate
• PubChem CID: 23700297
• Molecular Formula: C14H18N3NaO8S2
• Molecular Weight: 443.44 g/mol
• Exact Mass: 443.04
• IUPAC Name: sodium 2,5-dioxo-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxy]pyrrolidine-3-sulfonate
• SMILES: O=C1NC2CSC(CCCCC(=O)ON3C(=O)CC(S(=O)(=O)[O-])C3=O)C2N1.[Na+]
• InChI: InChI=1S/C14H19N3O8S2.Na/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);/q;+1/p-1
• InChIKey: DREOJRVDBCALEG-UHFFFAOYSA-M
• XLogP: -4.15
• TPSA: 162.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.44
LogP ≤ 5	-4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 sodium 2,5-dioxo-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxy]pyrrolidine-3-sulfonate?

The IUPAC name of sodium 2,5-dioxo-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxy]pyrrolidine-3-sulfonate (CID 23700297) is sodium 2,5-dioxo-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxy]pyrrolidine-3-sulfonate.

What is the SMILES notation for sodium 2,5-dioxo-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxy]pyrrolidine-3-sulfonate?

The canonical SMILES for sodium 2,5-dioxo-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxy]pyrrolidine-3-sulfonate is O=C1NC2CSC(CCCCC(=O)ON3C(=O)CC(S(=O)(=O)[O-])C3=O)C2N1.[Na+].

What is the InChIKey of sodium 2,5-dioxo-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxy]pyrrolidine-3-sulfonate?

The InChIKey is DREOJRVDBCALEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19N3O8S2.Na/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);/q;+1/p-1.

What are the key properties of sodium 2,5-dioxo-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxy]pyrrolidine-3-sulfonate?

sodium 2,5-dioxo-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxy]pyrrolidine-3-sulfonate has a molecular weight of 443.44 g/mol, XLogP of -4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2,5-dioxo-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxy]pyrrolidine-3-sulfonate is sourced from PubChem (CID 23700297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).