[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

C37H22F3N3O5S2 — CID 21173086

About [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21173086) has the molecular formula C37H22F3N3O5S2 and a molecular weight of 709.73 g/mol. Its IUPAC name is [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21173086
• Molecular Formula: C37H22F3N3O5S2
• Molecular Weight: 709.73 g/mol
• Exact Mass: 709.10
• IUPAC Name: [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SC1CC(=O)N(c2ccc(C(=O)OCC(=O)c3ccc4c(c3)Cc3ccccc3-4)cc2)C1=O
• InChI: InChI=1S/C37H22F3N3O5S2/c38-37(39,40)28-16-29(31-6-3-13-49-31)42-34(27(28)18-41)50-32-17-33(45)43(35(32)46)24-10-7-20(8-11-24)36(47)48-19-30(44)22-9-12-26-23(15-22)14-21-4-1-2-5-25(21)26/h1-13,15-16,32H,14,17,19H2
• InChIKey: ADGNTNCRJRVQKG-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 117.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.73
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21173086) is [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SC1CC(=O)N(c2ccc(C(=O)OCC(=O)c3ccc4c(c3)Cc3ccccc3-4)cc2)C1=O.

What is the InChIKey of [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is ADGNTNCRJRVQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22F3N3O5S2/c38-37(39,40)28-16-29(31-6-3-13-49-31)42-34(27(28)18-41)50-32-17-33(45)43(35(32)46)24-10-7-20(8-11-24)36(47)48-19-30(44)22-9-12-26-23(15-22)14-21-4-1-2-5-25(21)26/h1-13,15-16,32H,14,17,19H2.

What are the key properties of [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 709.73 g/mol, XLogP of 7.74, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21173086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).