1'-[(5-chlorothiophen-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione;1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione;1'-[[5-(trifluoromethyl)thiophen-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione

C60H45ClF3N7O9S6 — CID 143657296

About 1'-[(5-chlorothiophen-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione;1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione;1'-[[5-(trifluoromethyl)thiophen-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione

1'-[(5-chlorothiophen-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione;1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione;1'-[[5-(trifluoromethyl)thiophen-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione (PubChem CID 143657296) has the molecular formula C60H45ClF3N7O9S6 and a molecular weight of 1292.91 g/mol. Its IUPAC name is 1'-[(5-chlorothiophen-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione;1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione;1'-[[5-(trifluoromethyl)thiophen-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-chlorothiophen-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione;1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione;1'-[[5-(trifluoromethyl)thiophen-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione
• PubChem CID: 143657296
• Molecular Formula: C60H45ClF3N7O9S6
• Molecular Weight: 1292.91 g/mol
• Exact Mass: 1291.12
• IUPAC Name: 1'-[(5-chlorothiophen-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione;1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione;1'-[[5-(trifluoromethyl)thiophen-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione
• SMILES: CC(C)c1ncc(CN2C(=S)C3(COc4cc5c(cc43)OCO5)c3cccn32)s1.FC(F)(F)c1ccc(CN2C(=S)C3(COc4cc5c(cc43)OCO5)c3cccn32)s1.S=C1N(Cc2ccc(Cl)s2)n2cccc2C12COc1cc3c(cc12)OCO3
• InChI: InChI=1S/C21H19N3O3S2.C20H13F3N2O3S2.C19H13ClN2O3S2/c1-12(2)19-22-8-13(29-19)9-24-20(28)21(18-4-3-5-23(18)24)10-25-15-7-17-16(6-14(15)21)26-11-27-17;21-20(22,23)17-4-3-11(30-17)8-25-18(29)19(16-2-1-5-24(16)25)9-26-13-7-15-14(6-12(13)19)27-10-28-15;20-17-4-3-11(27-17)8-22-18(26)19(16-2-1-5-21(16)22)9-23-13-7-15-14(6-12(13)19)24-10-25-15/h3-8,12H,9-11H2,1-2H3;1-7H,8-10H2;1-7H,8-10H2
• InChIKey: GLFMXIYQXVVCOY-UHFFFAOYSA-N
• XLogP: 12.50
• TPSA: 120.47 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 7
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1292.91
LogP ≤ 5	12.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1'-[(5-chlorothiophen-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione;1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione;1'-[[5-(trifluoromethyl)thiophen-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-chlorothiophen-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione;1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione;1'-[[5-(trifluoromethyl)thiophen-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione (CID 143657296) is 1'-[(5-chlorothiophen-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione;1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione;1'-[[5-(trifluoromethyl)thiophen-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-chlorothiophen-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione;1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione;1'-[[5-(trifluoromethyl)thiophen-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-chlorothiophen-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione;1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione;1'-[[5-(trifluoromethyl)thiophen-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione is CC(C)c1ncc(CN2C(=S)C3(COc4cc5c(cc43)OCO5)c3cccn32)s1.FC(F)(F)c1ccc(CN2C(=S)C3(COc4cc5c(cc43)OCO5)c3cccn32)s1.S=C1N(Cc2ccc(Cl)s2)n2cccc2C12COc1cc3c(cc12)OCO3.

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

The InChIKey is GLFMXIYQXVVCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S2.C20H13F3N2O3S2.C19H13ClN2O3S2/c1-12(2)19-22-8-13(29-19)9-24-20(28)21(18-4-3-5-23(18)24)10-25-15-7-17-16(6-14(15)21)26-11-27-17;21-20(22,23)17-4-3-11(30-17)8-25-18(29)19(16-2-1-5-24(16)25)9-26-13-7-15-14(6-12(13)19)27-10-28-15;20-17-4-3-11(27-17)8-22-18(26)19(16-2-1-5-21(16)22)9-23-13-7-15-14(6-12(13)19)24-10-25-15/h3-8,12H,9-11H2,1-2H3;1-7H,8-10H2;1-7H,8-10H2.

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

1'-[(5-chlorothiophen-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione;1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione;1'-[[5-(trifluoromethyl)thiophen-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 1292.91 g/mol, XLogP of 12.50, 7 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[(5-chlorothiophen-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione;1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione;1'-[[5-(trifluoromethyl)thiophen-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 143657296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).