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

C35H35Cl2N3O7S — CID 118142971

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

[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]thiophene-2-carboxylate (PubChem CID 118142971) has the molecular formula C35H35Cl2N3O7S and a molecular weight of 712.65 g/mol. Its IUPAC name is [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]thiophene-2-carboxylate
• PubChem CID: 118142971
• Molecular Formula: C35H35Cl2N3O7S
• Molecular Weight: 712.65 g/mol
• Exact Mass: 711.16
• IUPAC Name: [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]thiophene-2-carboxylate
• SMILES: COc1ccc(C(Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)s2)cc1OC
• InChI: InChI=1S/C35H35Cl2N3O7S/c1-44-29-10-8-23(16-31(29)45-2)30(17-26-27(36)19-39(43)20-28(26)37)46-34(41)33-11-9-25(48-33)18-40(24-6-4-3-5-7-24)35(42)47-32-21-38-14-12-22(32)13-15-38/h3-11,16,19-20,22,30,32H,12-15,17-18,21H2,1-2H3/t30?,32-/m0/s1
• InChIKey: YYCRMTWEYYSCRD-AUPVMFHISA-N
• XLogP: 7.08
• TPSA: 104.48 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.65
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]thiophene-2-carboxylate (CID 118142971) is [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]thiophene-2-carboxylate.

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

The canonical SMILES for [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]thiophene-2-carboxylate is COc1ccc(C(Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)s2)cc1OC.

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

The InChIKey is YYCRMTWEYYSCRD-AUPVMFHISA-N. The full InChI is InChI=1S/C35H35Cl2N3O7S/c1-44-29-10-8-23(16-31(29)45-2)30(17-26-27(36)19-39(43)20-28(26)37)46-34(41)33-11-9-25(48-33)18-40(24-6-4-3-5-7-24)35(42)47-32-21-38-14-12-22(32)13-15-38/h3-11,16,19-20,22,30,32H,12-15,17-18,21H2,1-2H3/t30?,32-/m0/s1.

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

[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]thiophene-2-carboxylate has a molecular weight of 712.65 g/mol, XLogP of 7.08, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 118142971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).