1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[3,2-b]pyridine]-2'-thione

C21H13F3N2O4S — CID 87719153

About 1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[3,2-b]pyridine]-2'-thione

1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[3,2-b]pyridine]-2'-thione (PubChem CID 87719153) has the molecular formula C21H13F3N2O4S and a molecular weight of 446.41 g/mol. Its IUPAC name is 1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[3,2-b]pyridine]-2'-thione.

Molecular Properties

• Compound Name: 1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[3,2-b]pyridine]-2'-thione
• PubChem CID: 87719153
• Molecular Formula: C21H13F3N2O4S
• Molecular Weight: 446.41 g/mol
• Exact Mass: 446.05
• IUPAC Name: 1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[3,2-b]pyridine]-2'-thione
• SMILES: FC(F)(F)c1ccc(CN2C(=S)C3(COc4cc5c(cc43)OCO5)c3ncccc32)o1
• InChI: InChI=1S/C21H13F3N2O4S/c22-21(23,24)17-4-3-11(30-17)8-26-13-2-1-5-25-18(13)20(19(26)31)9-27-14-7-16-15(6-12(14)20)28-10-29-16/h1-7H,8-10H2
• InChIKey: RQMBSGBIARCULH-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 56.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.41
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[3,2-b]pyridine]-2'-thione?

The IUPAC name of 1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[3,2-b]pyridine]-2'-thione (CID 87719153) is 1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[3,2-b]pyridine]-2'-thione.

What is the SMILES notation for 1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[3,2-b]pyridine]-2'-thione?

The canonical SMILES for 1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[3,2-b]pyridine]-2'-thione is FC(F)(F)c1ccc(CN2C(=S)C3(COc4cc5c(cc43)OCO5)c3ncccc32)o1.

What is the InChIKey of 1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[3,2-b]pyridine]-2'-thione?

The InChIKey is RQMBSGBIARCULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2O4S/c22-21(23,24)17-4-3-11(30-17)8-26-13-2-1-5-25-18(13)20(19(26)31)9-27-14-7-16-15(6-12(14)20)28-10-29-16/h1-7H,8-10H2.

What are the key properties of 1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[3,2-b]pyridine]-2'-thione?

1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[3,2-b]pyridine]-2'-thione has a molecular weight of 446.41 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[3,2-b]pyridine]-2'-thione is sourced from PubChem (CID 87719153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).