5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid

C22H23F3N2O4S2 — CID 155866316

About 5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid

5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155866316) has the molecular formula C22H23F3N2O4S2 and a molecular weight of 500.56 g/mol. Its IUPAC name is 5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155866316
• Molecular Formula: C22H23F3N2O4S2
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.11
• IUPAC Name: 5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1cc2c(s1)CCC2)N1CC2(CC(OCc3ccncc3)CS2)C1
• InChI: InChI=1S/C20H22N2O2S2.C2HF3O2/c23-19(18-8-15-2-1-3-17(15)26-18)22-12-20(13-22)9-16(11-25-20)24-10-14-4-6-21-7-5-14;3-2(4,5)1(6)7/h4-8,16H,1-3,9-13H2;(H,6,7)
• InChIKey: BOFFLHWLSOMEOY-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 155866316) is 5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cc2c(s1)CCC2)N1CC2(CC(OCc3ccncc3)CS2)C1.

What is the InChIKey of 5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is BOFFLHWLSOMEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S2.C2HF3O2/c23-19(18-8-15-2-1-3-17(15)26-18)22-12-20(13-22)9-16(11-25-20)24-10-14-4-6-21-7-5-14;3-2(4,5)1(6)7/h4-8,16H,1-3,9-13H2;(H,6,7).

What are the key properties of 5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?

5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 500.56 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155866316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).