(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

C14H19N3O5S2 — CID 88940517

IUPAC(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
SMILESO=C1N[C@H]2CSC(CCCCC(=O)ON3C(=O)CC(S)C3=O)[C@H]2N1
InChIInChI=1S/C14H19N3O5S2/c18-10-5-8(23)13(20)17(10)22-11(19)4-2-1-3-9-12-7(6-24-9)15-14(21)16-12/h7-9,12,23H,1-6H2,(H2,15,16,21)/t7-,8?,9?,12-/m0/s1
InChIKeyNBTYVMICWXWRSZ-HBXNBJCXSA-N
MW373.46 g/mol
LogP0.23
Rot. Bonds6

About (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

(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 (PubChem CID 88940517) has the molecular formula C14H19N3O5S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88940517
Molecular FormulaC14H19N3O5S2
Molecular Weight373.46 g/mol
Exact Mass373.08
IUPAC Name(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
SMILESO=C1N[C@H]2CSC(CCCCC(=O)ON3C(=O)CC(S)C3=O)[C@H]2N1
InChIInChI=1S/C14H19N3O5S2/c18-10-5-8(23)13(20)17(10)22-11(19)4-2-1-3-9-12-7(6-24-9)15-14(21)16-12/h7-9,12,23H,1-6H2,(H2,15,16,21)/t7-,8?,9?,12-/m0/s1
InChIKeyNBTYVMICWXWRSZ-HBXNBJCXSA-N
XLogP0.23
TPSA104.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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-dioxopyrrolidin-1-yl) 5-[(4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 88868578
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
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
(3S)-1-[6-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 124582728
1-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 71571498
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1N[C@H]2CSC(CCCCC(=O)ON3C(=O)CC(S)C3=O)[C@H]2N1.
What is the InChIKey of (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?
The InChIKey is NBTYVMICWXWRSZ-HBXNBJCXSA-N. The full InChI is InChI=1S/C14H19N3O5S2/c18-10-5-8(23)13(20)17(10)22-11(19)4-2-1-3-9-12-7(6-24-9)15-14(21)16-12/h7-9,12,23H,1-6H2,(H2,15,16,21)/t7-,8?,9?,12-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 373.46 g/mol, XLogP of 0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88940517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).