2-[8-[5-(2,2,3,3,4,4,4-heptafluorobutyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]-5-methylthieno[2,3-c]pyrrole-4,6-dione

C23H7F7N6O4S4 — CID 135271190

About 2-[8-[5-(2,2,3,3,4,4,4-heptafluorobutyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]-5-methylthieno[2,3-c]pyrrole-4,6-dione

2-[8-[5-(2,2,3,3,4,4,4-heptafluorobutyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]-5-methylthieno[2,3-c]pyrrole-4,6-dione (PubChem CID 135271190) has the molecular formula C23H7F7N6O4S4 and a molecular weight of 692.60 g/mol. Its IUPAC name is 2-[8-[5-(2,2,3,3,4,4,4-heptafluorobutyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]-5-methylthieno[2,3-c]pyrrole-4,6-dione.

Molecular Properties

• Compound Name: 2-[8-[5-(2,2,3,3,4,4,4-heptafluorobutyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]-5-methylthieno[2,3-c]pyrrole-4,6-dione
• PubChem CID: 135271190
• Molecular Formula: C23H7F7N6O4S4
• Molecular Weight: 692.60 g/mol
• Exact Mass: 691.93
• IUPAC Name: 2-[8-[5-(2,2,3,3,4,4,4-heptafluorobutyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]-5-methylthieno[2,3-c]pyrrole-4,6-dione
• SMILES: CN1C(=O)c2cc(-c3c4c(c(-c5cc6c(s5)C(=O)N(CC(F)(F)C(F)(F)C(F)(F)F)C6=O)c5nsnc35)N=S=N4)sc2C1=O
• InChI: InChI=1S/C23H7F7N6O4S4/c1-35-17(37)5-2-7(41-15(5)19(35)39)9-11-13(33-43-31-11)10(14-12(9)32-44-34-14)8-3-6-16(42-8)20(40)36(18(6)38)4-21(24,25)22(26,27)23(28,29)30/h2-3H,4H2,1H3
• InChIKey: SFJKWUMLFRWEJO-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 125.26 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.60
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[8-[5-(2,2,3,3,4,4,4-heptafluorobutyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]-5-methylthieno[2,3-c]pyrrole-4,6-dione?

The IUPAC name of 2-[8-[5-(2,2,3,3,4,4,4-heptafluorobutyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]-5-methylthieno[2,3-c]pyrrole-4,6-dione (CID 135271190) is 2-[8-[5-(2,2,3,3,4,4,4-heptafluorobutyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]-5-methylthieno[2,3-c]pyrrole-4,6-dione.

What is the SMILES notation for 2-[8-[5-(2,2,3,3,4,4,4-heptafluorobutyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]-5-methylthieno[2,3-c]pyrrole-4,6-dione?

The canonical SMILES for 2-[8-[5-(2,2,3,3,4,4,4-heptafluorobutyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]-5-methylthieno[2,3-c]pyrrole-4,6-dione is CN1C(=O)c2cc(-c3c4c(c(-c5cc6c(s5)C(=O)N(CC(F)(F)C(F)(F)C(F)(F)F)C6=O)c5nsnc35)N=S=N4)sc2C1=O.

What is the InChIKey of 2-[8-[5-(2,2,3,3,4,4,4-heptafluorobutyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]-5-methylthieno[2,3-c]pyrrole-4,6-dione?

The InChIKey is SFJKWUMLFRWEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H7F7N6O4S4/c1-35-17(37)5-2-7(41-15(5)19(35)39)9-11-13(33-43-31-11)10(14-12(9)32-44-34-14)8-3-6-16(42-8)20(40)36(18(6)38)4-21(24,25)22(26,27)23(28,29)30/h2-3H,4H2,1H3.

What are the key properties of 2-[8-[5-(2,2,3,3,4,4,4-heptafluorobutyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]-5-methylthieno[2,3-c]pyrrole-4,6-dione?

2-[8-[5-(2,2,3,3,4,4,4-heptafluorobutyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]-5-methylthieno[2,3-c]pyrrole-4,6-dione has a molecular weight of 692.60 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[5-(2,2,3,3,4,4,4-heptafluorobutyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]-5-methylthieno[2,3-c]pyrrole-4,6-dione is sourced from PubChem (CID 135271190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).