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

C19H13ClN2O4S — CID 89278152

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

1'-[(5-chlorofuran-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione (PubChem CID 89278152) has the molecular formula C19H13ClN2O4S and a molecular weight of 400.84 g/mol. Its IUPAC name is 1'-[(5-chlorofuran-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione.

Molecular Properties

• Compound Name: 1'-[(5-chlorofuran-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione
• PubChem CID: 89278152
• Molecular Formula: C19H13ClN2O4S
• Molecular Weight: 400.84 g/mol
• Exact Mass: 400.03
• IUPAC Name: 1'-[(5-chlorofuran-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione
• SMILES: S=C1N(Cc2ccc(Cl)o2)n2cccc2C12COc1cc3c(cc12)OCO3
• InChI: InChI=1S/C19H13ClN2O4S/c20-17-4-3-11(26-17)8-22-18(27)19(16-2-1-5-21(16)22)9-23-13-7-15-14(6-12(13)19)24-10-25-15/h1-7H,8-10H2
• InChIKey: HXQNIRUQCLZNJL-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 49.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.84
LogP ≤ 5	3.62
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-chlorofuran-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione?

The IUPAC name of 1'-[(5-chlorofuran-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione (CID 89278152) is 1'-[(5-chlorofuran-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione.

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

The canonical SMILES for 1'-[(5-chlorofuran-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione is S=C1N(Cc2ccc(Cl)o2)n2cccc2C12COc1cc3c(cc12)OCO3.

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

The InChIKey is HXQNIRUQCLZNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O4S/c20-17-4-3-11(26-17)8-22-18(27)19(16-2-1-5-21(16)22)9-23-13-7-15-14(6-12(13)19)24-10-25-15/h1-7H,8-10H2.

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

1'-[(5-chlorofuran-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione has a molecular weight of 400.84 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[(5-chlorofuran-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione is sourced from PubChem (CID 89278152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).