[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(3-methoxyanilino)acetate;2,2,2-trifluoroacetate

C34H33F3N2O6S — CID 87278807

About [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(3-methoxyanilino)acetate;2,2,2-trifluoroacetate

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(3-methoxyanilino)acetate;2,2,2-trifluoroacetate (PubChem CID 87278807) has the molecular formula C34H33F3N2O6S and a molecular weight of 654.71 g/mol. Its IUPAC name is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(3-methoxyanilino)acetate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(3-methoxyanilino)acetate;2,2,2-trifluoroacetate
• PubChem CID: 87278807
• Molecular Formula: C34H33F3N2O6S
• Molecular Weight: 654.71 g/mol
• Exact Mass: 654.20
• IUPAC Name: [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(3-methoxyanilino)acetate;2,2,2-trifluoroacetate
• SMILES: COc1cccc(NC(C(=O)O[C@H]2C[N+]3(CC(=O)c4ccccc4)CCC2CC3)c2csc3ccccc23)c1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C32H33N2O4S.C2HF3O2/c1-37-25-11-7-10-24(18-25)33-31(27-21-39-30-13-6-5-12-26(27)30)32(36)38-29-20-34(16-14-23(29)15-17-34)19-28(35)22-8-3-2-4-9-22;3-2(4,5)1(6)7/h2-13,18,21,23,29,31,33H,14-17,19-20H2,1H3;(H,6,7)/q+1;/p-1/t23?,29-,31?,34?;/m0./s1
• InChIKey: BVWPQXCXHYIXTG-VDYCQQLGSA-M
• XLogP: 5.40
• TPSA: 104.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.71
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(3-methoxyanilino)acetate;2,2,2-trifluoroacetate?

The IUPAC name of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(3-methoxyanilino)acetate;2,2,2-trifluoroacetate (CID 87278807) is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(3-methoxyanilino)acetate;2,2,2-trifluoroacetate.

What is the SMILES notation for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(3-methoxyanilino)acetate;2,2,2-trifluoroacetate?

The canonical SMILES for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(3-methoxyanilino)acetate;2,2,2-trifluoroacetate is COc1cccc(NC(C(=O)O[C@H]2C[N+]3(CC(=O)c4ccccc4)CCC2CC3)c2csc3ccccc23)c1.O=C([O-])C(F)(F)F.

What is the InChIKey of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(3-methoxyanilino)acetate;2,2,2-trifluoroacetate?

The InChIKey is BVWPQXCXHYIXTG-VDYCQQLGSA-M. The full InChI is InChI=1S/C32H33N2O4S.C2HF3O2/c1-37-25-11-7-10-24(18-25)33-31(27-21-39-30-13-6-5-12-26(27)30)32(36)38-29-20-34(16-14-23(29)15-17-34)19-28(35)22-8-3-2-4-9-22;3-2(4,5)1(6)7/h2-13,18,21,23,29,31,33H,14-17,19-20H2,1H3;(H,6,7)/q+1;/p-1/t23?,29-,31?,34?;/m0./s1.

What are the key properties of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(3-methoxyanilino)acetate;2,2,2-trifluoroacetate?

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(3-methoxyanilino)acetate;2,2,2-trifluoroacetate has a molecular weight of 654.71 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(3-methoxyanilino)acetate;2,2,2-trifluoroacetate is sourced from PubChem (CID 87278807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).