(2-hydroxy-5-oxopyrrolidin-1-yl) 5-(2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate

C14H23N3O5S — CID 123353535

IUPAC(2-hydroxy-5-oxopyrrolidin-1-yl) 5-(2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate
SMILESO=C(CCCCC1SCC2NC(O)NC21)ON1C(=O)CCC1O
InChIInChI=1S/C14H23N3O5S/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/h8-10,13-16,18,21H,1-7H2
InChIKeyCOSLCOORNWQJGS-UHFFFAOYSA-N
MW345.42 g/mol
LogP-0.73
Rot. Bonds6

About (2-hydroxy-5-oxopyrrolidin-1-yl) 5-(2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate

(2-hydroxy-5-oxopyrrolidin-1-yl) 5-(2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate (PubChem CID 123353535) has the molecular formula C14H23N3O5S and a molecular weight of 345.42 g/mol. Its IUPAC name is (2-hydroxy-5-oxopyrrolidin-1-yl) 5-(2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate.

Molecular Properties

Compound Name(2-hydroxy-5-oxopyrrolidin-1-yl) 5-(2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate
PubChem CID123353535
Molecular FormulaC14H23N3O5S
Molecular Weight345.42 g/mol
Exact Mass345.14
IUPAC Name(2-hydroxy-5-oxopyrrolidin-1-yl) 5-(2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate
SMILESO=C(CCCCC1SCC2NC(O)NC21)ON1C(=O)CCC1O
InChIInChI=1S/C14H23N3O5S/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/h8-10,13-16,18,21H,1-7H2
InChIKeyCOSLCOORNWQJGS-UHFFFAOYSA-N
XLogP-0.73
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 5-0.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoate
CID 123517217
(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-hydroxy-5-oxopyrrolidin-1-yl) 3-(2-hydroxy-5-oxopyrrolidin-1-yl)propanoate
CID 166715042
(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-methylimino-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 166986654
phosphanyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 87266969
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
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
(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
(2-hydroxy-5-oxopyrrolidin-1-yl) 2-iodoacetate
CID 148605388
(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-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
(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aS)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate
CID 98545037

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-5-oxopyrrolidin-1-yl) 5-(2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate?
The IUPAC name of (2-hydroxy-5-oxopyrrolidin-1-yl) 5-(2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate (CID 123353535) is (2-hydroxy-5-oxopyrrolidin-1-yl) 5-(2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate.
What is the SMILES notation for (2-hydroxy-5-oxopyrrolidin-1-yl) 5-(2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate?
The canonical SMILES for (2-hydroxy-5-oxopyrrolidin-1-yl) 5-(2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate is O=C(CCCCC1SCC2NC(O)NC21)ON1C(=O)CCC1O.
What is the InChIKey of (2-hydroxy-5-oxopyrrolidin-1-yl) 5-(2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate?
The InChIKey is COSLCOORNWQJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O5S/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/h8-10,13-16,18,21H,1-7H2.
What are the key properties of (2-hydroxy-5-oxopyrrolidin-1-yl) 5-(2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate?
(2-hydroxy-5-oxopyrrolidin-1-yl) 5-(2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate has a molecular weight of 345.42 g/mol, XLogP of -0.73, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-5-oxopyrrolidin-1-yl) 5-(2-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate is sourced from PubChem (CID 123353535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).