sodium (2,5-dioxopyrrolidin-4-id-1-yl) 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

C14H18N3NaO5S — CID 58079513

IUPACsodium (2,5-dioxopyrrolidin-4-id-1-yl) 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
SMILESO=C1N[C@H]2CSC(CCCCC(=O)ON3C(=O)[CH-]CC3=O)[C@H]2N1.[Na+]
InChIInChI=1S/C14H18N3O5S.Na/c18-10-5-6-11(19)17(10)22-12(20)4-2-1-3-9-13-8(7-23-9)15-14(21)16-13;/h5,8-9,13H,1-4,6-7H2,(H2,15,16,21);/q-1;+1/t8-,9?,13-;/m0./s1
InChIKeyAPMXCWJEFBOMNC-QBOWGWBBSA-N
MW363.37 g/mol
LogP-2.86
Rot. Bonds6

About sodium (2,5-dioxopyrrolidin-4-id-1-yl) 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

sodium (2,5-dioxopyrrolidin-4-id-1-yl) 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate (PubChem CID 58079513) has the molecular formula C14H18N3NaO5S and a molecular weight of 363.37 g/mol. Its IUPAC name is sodium (2,5-dioxopyrrolidin-4-id-1-yl) 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate.

Molecular Properties

Compound Namesodium (2,5-dioxopyrrolidin-4-id-1-yl) 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
PubChem CID58079513
Molecular FormulaC14H18N3NaO5S
Molecular Weight363.37 g/mol
Exact Mass363.09
IUPAC Namesodium (2,5-dioxopyrrolidin-4-id-1-yl) 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
SMILESO=C1N[C@H]2CSC(CCCCC(=O)ON3C(=O)[CH-]CC3=O)[C@H]2N1.[Na+]
InChIInChI=1S/C14H18N3O5S.Na/c18-10-5-6-11(19)17(10)22-12(20)4-2-1-3-9-13-8(7-23-9)15-14(21)16-13;/h5,8-9,13H,1-4,6-7H2,(H2,15,16,21);/q-1;+1/t8-,9?,13-;/m0./s1
InChIKeyAPMXCWJEFBOMNC-QBOWGWBBSA-N
XLogP-2.86
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 5-2.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium (2,5-dioxopyrrolidin-4-id-1-yl) 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,5-dioxopyrrolidin-1-yl) 5-[(4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 88868578
(2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 88940517
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
sodium;1-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid;hydride
CID 173044166
(2,5-dioxopyrrolidin-1-yl) 4-[5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butanoate
CID 124603219
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
(2,5-dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 54153931
phosphanyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 87266969
methyl 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 97103871
2H-1,3-oxazol-3-yl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 87656484
tert-butyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 140917501
5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanethioic S-acid
CID 163985031

Frequently Asked Questions

What is the IUPAC name of sodium (2,5-dioxopyrrolidin-4-id-1-yl) 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The IUPAC name of sodium (2,5-dioxopyrrolidin-4-id-1-yl) 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate (CID 58079513) is sodium (2,5-dioxopyrrolidin-4-id-1-yl) 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate.
What is the SMILES notation for sodium (2,5-dioxopyrrolidin-4-id-1-yl) 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The canonical SMILES for sodium (2,5-dioxopyrrolidin-4-id-1-yl) 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate is O=C1N[C@H]2CSC(CCCCC(=O)ON3C(=O)[CH-]CC3=O)[C@H]2N1.[Na+].
What is the InChIKey of sodium (2,5-dioxopyrrolidin-4-id-1-yl) 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The InChIKey is APMXCWJEFBOMNC-QBOWGWBBSA-N. The full InChI is InChI=1S/C14H18N3O5S.Na/c18-10-5-6-11(19)17(10)22-12(20)4-2-1-3-9-13-8(7-23-9)15-14(21)16-13;/h5,8-9,13H,1-4,6-7H2,(H2,15,16,21);/q-1;+1/t8-,9?,13-;/m0./s1.
What are the key properties of sodium (2,5-dioxopyrrolidin-4-id-1-yl) 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
sodium (2,5-dioxopyrrolidin-4-id-1-yl) 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate has a molecular weight of 363.37 g/mol, XLogP of -2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2,5-dioxopyrrolidin-4-id-1-yl) 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate is sourced from PubChem (CID 58079513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).