9H-fluoren-9-ylmethyl 3-(5-cyanothiophen-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C28H24N2O2S — CID 171966908

About 9H-fluoren-9-ylmethyl 3-(5-cyanothiophen-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

9H-fluoren-9-ylmethyl 3-(5-cyanothiophen-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171966908) has the molecular formula C28H24N2O2S and a molecular weight of 452.58 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(5-cyanothiophen-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-(5-cyanothiophen-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
• PubChem CID: 171966908
• Molecular Formula: C28H24N2O2S
• Molecular Weight: 452.58 g/mol
• Exact Mass: 452.16
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-(5-cyanothiophen-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
• SMILES: N#Cc1ccc(C2=CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)s1
• InChI: InChI=1S/C28H24N2O2S/c29-16-21-12-13-27(33-21)18-14-19-6-5-7-20(15-18)30(19)28(31)32-17-26-24-10-3-1-8-22(24)23-9-2-4-11-25(23)26/h1-4,8-14,19-20,26H,5-7,15,17H2
• InChIKey: WPAITOORXWZVGO-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 53.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.58
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(5-cyanothiophen-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 3-(5-cyanothiophen-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171966908) is 9H-fluoren-9-ylmethyl 3-(5-cyanothiophen-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(5-cyanothiophen-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(5-cyanothiophen-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is N#Cc1ccc(C2=CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)s1.

What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(5-cyanothiophen-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?

The InChIKey is WPAITOORXWZVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O2S/c29-16-21-12-13-27(33-21)18-14-19-6-5-7-20(15-18)30(19)28(31)32-17-26-24-10-3-1-8-22(24)23-9-2-4-11-25(23)26/h1-4,8-14,19-20,26H,5-7,15,17H2.

What are the key properties of 9H-fluoren-9-ylmethyl 3-(5-cyanothiophen-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?

9H-fluoren-9-ylmethyl 3-(5-cyanothiophen-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 452.58 g/mol, XLogP of 6.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 3-(5-cyanothiophen-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171966908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).