11-methyl-5-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C22H21F3N3O3S+ — CID 3641796

About 11-methyl-5-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

11-methyl-5-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 3641796) has the molecular formula C22H21F3N3O3S+ and a molecular weight of 464.49 g/mol. Its IUPAC name is 11-methyl-5-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

• Compound Name: 11-methyl-5-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• PubChem CID: 3641796
• Molecular Formula: C22H21F3N3O3S+
• Molecular Weight: 464.49 g/mol
• Exact Mass: 464.13
• IUPAC Name: 11-methyl-5-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• SMILES: C[NH+]1CCc2c(sc3c2C(=O)NC(c2ccc(COc4cccc(C(F)(F)F)c4)o2)N3)C1
• InChI: InChI=1S/C22H20F3N3O3S/c1-28-8-7-15-17(10-28)32-21-18(15)20(29)26-19(27-21)16-6-5-14(31-16)11-30-13-4-2-3-12(9-13)22(23,24)25/h2-6,9,19,27H,7-8,10-11H2,1H3,(H,26,29)/p+1
• InChIKey: MJJOOAJVLYCVGG-UHFFFAOYSA-O
• XLogP: 3.36
• TPSA: 67.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.49
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 11-methyl-5-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The IUPAC name of 11-methyl-5-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 3641796) is 11-methyl-5-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

What is the SMILES notation for 11-methyl-5-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The canonical SMILES for 11-methyl-5-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is C[NH+]1CCc2c(sc3c2C(=O)NC(c2ccc(COc4cccc(C(F)(F)F)c4)o2)N3)C1.

What is the InChIKey of 11-methyl-5-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The InChIKey is MJJOOAJVLYCVGG-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H20F3N3O3S/c1-28-8-7-15-17(10-28)32-21-18(15)20(29)26-19(27-21)16-6-5-14(31-16)11-30-13-4-2-3-12(9-13)22(23,24)25/h2-6,9,19,27H,7-8,10-11H2,1H3,(H,26,29)/p+1.

What are the key properties of 11-methyl-5-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

11-methyl-5-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 464.49 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-methyl-5-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 3641796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).