(2,3,6-trifluoro-5-methylphenyl) 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoate

C21H26F3N3O4S — CID 142031078

About (2,3,6-trifluoro-5-methylphenyl) 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoate

(2,3,6-trifluoro-5-methylphenyl) 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoate (PubChem CID 142031078) has the molecular formula C21H26F3N3O4S and a molecular weight of 473.52 g/mol. Its IUPAC name is (2,3,6-trifluoro-5-methylphenyl) 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoate.

Molecular Properties

• Compound Name: (2,3,6-trifluoro-5-methylphenyl) 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoate
• PubChem CID: 142031078
• Molecular Formula: C21H26F3N3O4S
• Molecular Weight: 473.52 g/mol
• Exact Mass: 473.16
• IUPAC Name: (2,3,6-trifluoro-5-methylphenyl) 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoate
• SMILES: CCC(NC(=O)CCCCC1SCC2NC(=O)NC21)C(=O)Oc1c(F)c(C)cc(F)c1F
• InChI: InChI=1S/C21H26F3N3O4S/c1-3-12(20(29)31-19-16(23)10(2)8-11(22)17(19)24)25-15(28)7-5-4-6-14-18-13(9-32-14)26-21(30)27-18/h8,12-14,18H,3-7,9H2,1-2H3,(H,25,28)(H2,26,27,30)
• InChIKey: JPILAUMKWDYHJY-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.52
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,6-trifluoro-5-methylphenyl) 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoate?

The IUPAC name of (2,3,6-trifluoro-5-methylphenyl) 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoate (CID 142031078) is (2,3,6-trifluoro-5-methylphenyl) 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoate.

What is the SMILES notation for (2,3,6-trifluoro-5-methylphenyl) 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoate?

The canonical SMILES for (2,3,6-trifluoro-5-methylphenyl) 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoate is CCC(NC(=O)CCCCC1SCC2NC(=O)NC21)C(=O)Oc1c(F)c(C)cc(F)c1F.

What is the InChIKey of (2,3,6-trifluoro-5-methylphenyl) 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoate?

The InChIKey is JPILAUMKWDYHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O4S/c1-3-12(20(29)31-19-16(23)10(2)8-11(22)17(19)24)25-15(28)7-5-4-6-14-18-13(9-32-14)26-21(30)27-18/h8,12-14,18H,3-7,9H2,1-2H3,(H,25,28)(H2,26,27,30).

What are the key properties of (2,3,6-trifluoro-5-methylphenyl) 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoate?

(2,3,6-trifluoro-5-methylphenyl) 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoate has a molecular weight of 473.52 g/mol, XLogP of 2.94, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,6-trifluoro-5-methylphenyl) 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoate is sourced from PubChem (CID 142031078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).