5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)-N-[2-[2-(4-oxoheptoxy)ethoxy]ethyl]pentanamide

C22H38N2O5S — CID 158871380

IUPAC5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)-N-[2-[2-(4-oxoheptoxy)ethoxy]ethyl]pentanamide
SMILESCCCC(=O)CCCOCCOCCNC(=O)CCCCC1SCC2CC(=O)NC21
InChIInChI=1S/C22H38N2O5S/c1-2-6-18(25)7-5-11-28-13-14-29-12-10-23-20(26)9-4-3-8-19-22-17(16-30-19)15-21(27)24-22/h17,19,22H,2-16H2,1H3,(H,23,26)(H,24,27)
InChIKeyQTDZNZVHPYTVPC-UHFFFAOYSA-N
MW442.62 g/mol
LogP2.47
Rot. Bonds17

About 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)-N-[2-[2-(4-oxoheptoxy)ethoxy]ethyl]pentanamide

5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)-N-[2-[2-(4-oxoheptoxy)ethoxy]ethyl]pentanamide (PubChem CID 158871380) has the molecular formula C22H38N2O5S and a molecular weight of 442.62 g/mol. Its IUPAC name is 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)-N-[2-[2-(4-oxoheptoxy)ethoxy]ethyl]pentanamide.

Molecular Properties

Compound Name5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)-N-[2-[2-(4-oxoheptoxy)ethoxy]ethyl]pentanamide
PubChem CID158871380
Molecular FormulaC22H38N2O5S
Molecular Weight442.62 g/mol
Exact Mass442.25
IUPAC Name5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)-N-[2-[2-(4-oxoheptoxy)ethoxy]ethyl]pentanamide
SMILESCCCC(=O)CCCOCCOCCNC(=O)CCCCC1SCC2CC(=O)NC21
InChIInChI=1S/C22H38N2O5S/c1-2-6-18(25)7-5-11-28-13-14-29-12-10-23-20(26)9-4-3-8-19-22-17(16-30-19)15-21(27)24-22/h17,19,22H,2-16H2,1H3,(H,23,26)(H,24,27)
InChIKeyQTDZNZVHPYTVPC-UHFFFAOYSA-N
XLogP2.47
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.62
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)-N-[2-[2-(4-oxoheptoxy)ethoxy]ethyl]pentanamide with MolForge

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Related Compounds

2-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3H-indol-1-yl]-N-[2-[2-[2-[2-[4-oxo-8-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)octoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 160792428
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide
CID 170360280
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 91886230
5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 95709929
5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 124787398
5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-(2-butoxyethoxy)ethoxy]propyl]pentanamide
CID 98590386
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethyl]pentanamide
CID 156597077
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 56647427
tert-butyl N-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]carbamate
CID 10600603
tert-butyl N-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethyl]carbamate
CID 58747046
methyl 2-[2-[2-[[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetate
CID 159305319
N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 51340911

Frequently Asked Questions

What is the IUPAC name of 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)-N-[2-[2-(4-oxoheptoxy)ethoxy]ethyl]pentanamide?
The IUPAC name of 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)-N-[2-[2-(4-oxoheptoxy)ethoxy]ethyl]pentanamide (CID 158871380) is 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)-N-[2-[2-(4-oxoheptoxy)ethoxy]ethyl]pentanamide.
What is the SMILES notation for 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)-N-[2-[2-(4-oxoheptoxy)ethoxy]ethyl]pentanamide?
The canonical SMILES for 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)-N-[2-[2-(4-oxoheptoxy)ethoxy]ethyl]pentanamide is CCCC(=O)CCCOCCOCCNC(=O)CCCCC1SCC2CC(=O)NC21.
What is the InChIKey of 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)-N-[2-[2-(4-oxoheptoxy)ethoxy]ethyl]pentanamide?
The InChIKey is QTDZNZVHPYTVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O5S/c1-2-6-18(25)7-5-11-28-13-14-29-12-10-23-20(26)9-4-3-8-19-22-17(16-30-19)15-21(27)24-22/h17,19,22H,2-16H2,1H3,(H,23,26)(H,24,27).
What are the key properties of 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)-N-[2-[2-(4-oxoheptoxy)ethoxy]ethyl]pentanamide?
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)-N-[2-[2-(4-oxoheptoxy)ethoxy]ethyl]pentanamide has a molecular weight of 442.62 g/mol, XLogP of 2.47, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)-N-[2-[2-(4-oxoheptoxy)ethoxy]ethyl]pentanamide is sourced from PubChem (CID 158871380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).