tert-butyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate

C14H24N2O3S — CID 140917501

IUPACtert-butyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
SMILESCC(C)(C)OC(=O)CCCCC1SCC2NC(=O)NC21
InChIInChI=1S/C14H24N2O3S/c1-14(2,3)19-11(17)7-5-4-6-10-12-9(8-20-10)15-13(18)16-12/h9-10,12H,4-8H2,1-3H3,(H2,15,16,18)
InChIKeyDUXOYKBDWNFRBJ-UHFFFAOYSA-N
MW300.42 g/mol
LogP2.05
Rot. Bonds5

About tert-butyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate

tert-butyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate (PubChem CID 140917501) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is tert-butyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate.

Molecular Properties

Compound Nametert-butyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
PubChem CID140917501
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC Nametert-butyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
SMILESCC(C)(C)OC(=O)CCCCC1SCC2NC(=O)NC21
InChIInChI=1S/C14H24N2O3S/c1-14(2,3)19-11(17)7-5-4-6-10-12-9(8-20-10)15-13(18)16-12/h9-10,12H,4-8H2,1-3H3,(H2,15,16,18)
InChIKeyDUXOYKBDWNFRBJ-UHFFFAOYSA-N
XLogP2.05
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate with MolForge

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Related Compounds

tert-butyl 6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoate
CID 158605835
methyl 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 97103871
tert-butyl 3-[2-[2-[2-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 146014314
phosphanyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 87266969
tert-butyl N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]carbamate
CID 45038395
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxidanium
CID 59079188
tert-butyl 3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylsulfanyl]ethoxy]ethoxy]ethoxy]propanoate
CID 171850311
(4R)-4-(5-oxohexyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 143433053
tert-butyl N-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]carbamate
CID 11004741
tert-butyl N-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentyl]carbamate
CID 73196449
ethane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 142143398
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-tert-butylpentanamide
CID 47337564

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?
The IUPAC name of tert-butyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate (CID 140917501) is tert-butyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate.
What is the SMILES notation for tert-butyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?
The canonical SMILES for tert-butyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate is CC(C)(C)OC(=O)CCCCC1SCC2NC(=O)NC21.
What is the InChIKey of tert-butyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?
The InChIKey is DUXOYKBDWNFRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3S/c1-14(2,3)19-11(17)7-5-4-6-10-12-9(8-20-10)15-13(18)16-12/h9-10,12H,4-8H2,1-3H3,(H2,15,16,18).
What are the key properties of tert-butyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?
tert-butyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate has a molecular weight of 300.42 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate is sourced from PubChem (CID 140917501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).