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

C21H13F3N2O4S — CID 87719143

IUPAC1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[3,2-c]pyridine]-2'-thione
SMILESFC(F)(F)c1ccc(CN2C(=S)C3(COc4cc5c(cc43)OCO5)c3cnccc32)o1
InChIInChI=1S/C21H13F3N2O4S/c22-21(23,24)18-2-1-11(30-18)8-26-14-3-4-25-7-13(14)20(19(26)31)9-27-15-6-17-16(5-12(15)20)28-10-29-17/h1-7H,8-10H2
InChIKeyVQIJDDJJMYYELH-UHFFFAOYSA-N
MW446.41 g/mol
LogP4.45
Rot. Bonds2

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

1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[3,2-c]pyridine]-2'-thione (PubChem CID 87719143) 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-c]pyridine]-2'-thione.

Molecular Properties

Compound Name1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[3,2-c]pyridine]-2'-thione
PubChem CID87719143
Molecular FormulaC21H13F3N2O4S
Molecular Weight446.41 g/mol
Exact Mass446.05
IUPAC Name1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[3,2-c]pyridine]-2'-thione
SMILESFC(F)(F)c1ccc(CN2C(=S)C3(COc4cc5c(cc43)OCO5)c3cnccc32)o1
InChIInChI=1S/C21H13F3N2O4S/c22-21(23,24)18-2-1-11(30-18)8-26-14-3-4-25-7-13(14)20(19(26)31)9-27-15-6-17-16(5-12(15)20)28-10-29-17/h1-7H,8-10H2
InChIKeyVQIJDDJJMYYELH-UHFFFAOYSA-N
XLogP4.45
TPSA56.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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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-c]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-c]pyridine]-2'-thione (CID 87719143) is 1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[3,2-c]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-c]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-c]pyridine]-2'-thione is FC(F)(F)c1ccc(CN2C(=S)C3(COc4cc5c(cc43)OCO5)c3cnccc32)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-c]pyridine]-2'-thione?
The InChIKey is VQIJDDJJMYYELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2O4S/c22-21(23,24)18-2-1-11(30-18)8-26-14-3-4-25-7-13(14)20(19(26)31)9-27-15-6-17-16(5-12(15)20)28-10-29-17/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-c]pyridine]-2'-thione?
1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[3,2-c]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-c]pyridine]-2'-thione is sourced from PubChem (CID 87719143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).