[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]thiophene-2-carboxylate;formic acid

C36H36Cl2FN3O9S — CID 118116887

About [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]thiophene-2-carboxylate;formic acid

[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]thiophene-2-carboxylate;formic acid (PubChem CID 118116887) has the molecular formula C36H36Cl2FN3O9S and a molecular weight of 776.67 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]thiophene-2-carboxylate;formic acid.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]thiophene-2-carboxylate;formic acid
• PubChem CID: 118116887
• Molecular Formula: C36H36Cl2FN3O9S
• Molecular Weight: 776.67 g/mol
• Exact Mass: 775.15
• IUPAC Name: [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]thiophene-2-carboxylate;formic acid
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2cc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)cs2)cc1OC.O=CO
• InChI: InChI=1S/C35H34Cl2FN3O7S.CH2O2/c1-45-29-8-7-23(14-31(29)46-2)30(15-24-25(36)17-40(44)18-26(24)37)47-34(42)33-13-21(20-49-33)16-41(28-6-4-3-5-27(28)38)35(43)48-32-19-39-11-9-22(32)10-12-39;2-1-3/h3-8,13-14,17-18,20,22,30,32H,9-12,15-16,19H2,1-2H3;1H,(H,2,3)/t30-,32-;/m0./s1
• InChIKey: JZFSSITZAXDLQS-YSUZTSSVSA-N
• XLogP: 6.92
• TPSA: 141.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.67
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]thiophene-2-carboxylate;formic acid?

The IUPAC name of [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]thiophene-2-carboxylate;formic acid (CID 118116887) is [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]thiophene-2-carboxylate;formic acid.

What is the SMILES notation for [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]thiophene-2-carboxylate;formic acid?

The canonical SMILES for [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]thiophene-2-carboxylate;formic acid is COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2cc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)cs2)cc1OC.O=CO.

What is the InChIKey of [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]thiophene-2-carboxylate;formic acid?

The InChIKey is JZFSSITZAXDLQS-YSUZTSSVSA-N. The full InChI is InChI=1S/C35H34Cl2FN3O7S.CH2O2/c1-45-29-8-7-23(14-31(29)46-2)30(15-24-25(36)17-40(44)18-26(24)37)47-34(42)33-13-21(20-49-33)16-41(28-6-4-3-5-27(28)38)35(43)48-32-19-39-11-9-22(32)10-12-39;2-1-3/h3-8,13-14,17-18,20,22,30,32H,9-12,15-16,19H2,1-2H3;1H,(H,2,3)/t30-,32-;/m0./s1.

What are the key properties of [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]thiophene-2-carboxylate;formic acid?

[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]thiophene-2-carboxylate;formic acid has a molecular weight of 776.67 g/mol, XLogP of 6.92, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]thiophene-2-carboxylate;formic acid is sourced from PubChem (CID 118116887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).