[4-[2-[[6-fluoro-7-[(1E)-1-fluorobuta-1,3-dienyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]methyl]-1,3-dithian-2-yl]cyclohexyl] acetate

C23H28F2N2O2S2 — CID 118931131

About [4-[2-[[6-fluoro-7-[(1E)-1-fluorobuta-1,3-dienyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]methyl]-1,3-dithian-2-yl]cyclohexyl] acetate

[4-[2-[[6-fluoro-7-[(1E)-1-fluorobuta-1,3-dienyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]methyl]-1,3-dithian-2-yl]cyclohexyl] acetate (PubChem CID 118931131) has the molecular formula C23H28F2N2O2S2 and a molecular weight of 466.62 g/mol. Its IUPAC name is [4-[2-[[6-fluoro-7-[(1E)-1-fluorobuta-1,3-dienyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]methyl]-1,3-dithian-2-yl]cyclohexyl] acetate.

Molecular Properties

• Compound Name: [4-[2-[[6-fluoro-7-[(1E)-1-fluorobuta-1,3-dienyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]methyl]-1,3-dithian-2-yl]cyclohexyl] acetate
• PubChem CID: 118931131
• Molecular Formula: C23H28F2N2O2S2
• Molecular Weight: 466.62 g/mol
• Exact Mass: 466.16
• IUPAC Name: [4-[2-[[6-fluoro-7-[(1E)-1-fluorobuta-1,3-dienyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]methyl]-1,3-dithian-2-yl]cyclohexyl] acetate
• SMILES: C=C/C=C(/F)C1=C(F)C(CC2(C3CCC(OC(C)=O)CC3)SCCCS2)n2cncc21
• InChI: InChI=1S/C23H28F2N2O2S2/c1-3-5-18(24)21-20-13-26-14-27(20)19(22(21)25)12-23(30-10-4-11-31-23)16-6-8-17(9-7-16)29-15(2)28/h3,5,13-14,16-17,19H,1,4,6-12H2,2H3/b18-5+
• InChIKey: HHZLNIXDOGRFKJ-BLLMUTORSA-N
• XLogP: 6.24
• TPSA: 44.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.62
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[6-fluoro-7-[(1E)-1-fluorobuta-1,3-dienyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]methyl]-1,3-dithian-2-yl]cyclohexyl] acetate?

The IUPAC name of [4-[2-[[6-fluoro-7-[(1E)-1-fluorobuta-1,3-dienyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]methyl]-1,3-dithian-2-yl]cyclohexyl] acetate (CID 118931131) is [4-[2-[[6-fluoro-7-[(1E)-1-fluorobuta-1,3-dienyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]methyl]-1,3-dithian-2-yl]cyclohexyl] acetate.

What is the SMILES notation for [4-[2-[[6-fluoro-7-[(1E)-1-fluorobuta-1,3-dienyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]methyl]-1,3-dithian-2-yl]cyclohexyl] acetate?

The canonical SMILES for [4-[2-[[6-fluoro-7-[(1E)-1-fluorobuta-1,3-dienyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]methyl]-1,3-dithian-2-yl]cyclohexyl] acetate is C=C/C=C(/F)C1=C(F)C(CC2(C3CCC(OC(C)=O)CC3)SCCCS2)n2cncc21.

What is the InChIKey of [4-[2-[[6-fluoro-7-[(1E)-1-fluorobuta-1,3-dienyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]methyl]-1,3-dithian-2-yl]cyclohexyl] acetate?

The InChIKey is HHZLNIXDOGRFKJ-BLLMUTORSA-N. The full InChI is InChI=1S/C23H28F2N2O2S2/c1-3-5-18(24)21-20-13-26-14-27(20)19(22(21)25)12-23(30-10-4-11-31-23)16-6-8-17(9-7-16)29-15(2)28/h3,5,13-14,16-17,19H,1,4,6-12H2,2H3/b18-5+.

What are the key properties of [4-[2-[[6-fluoro-7-[(1E)-1-fluorobuta-1,3-dienyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]methyl]-1,3-dithian-2-yl]cyclohexyl] acetate?

[4-[2-[[6-fluoro-7-[(1E)-1-fluorobuta-1,3-dienyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]methyl]-1,3-dithian-2-yl]cyclohexyl] acetate has a molecular weight of 466.62 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[6-fluoro-7-[(1E)-1-fluorobuta-1,3-dienyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]methyl]-1,3-dithian-2-yl]cyclohexyl] acetate is sourced from PubChem (CID 118931131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).