[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-hydroxy-3-oxo-2-thiophen-2-ylpropyl]amino]methyl]thiophene-2-carboxylate

C35H38Cl2N3O7S2+ — CID 140818487

About [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-hydroxy-3-oxo-2-thiophen-2-ylpropyl]amino]methyl]thiophene-2-carboxylate

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-hydroxy-3-oxo-2-thiophen-2-ylpropyl]amino]methyl]thiophene-2-carboxylate (PubChem CID 140818487) has the molecular formula C35H38Cl2N3O7S2+ and a molecular weight of 747.74 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-hydroxy-3-oxo-2-thiophen-2-ylpropyl]amino]methyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-hydroxy-3-oxo-2-thiophen-2-ylpropyl]amino]methyl]thiophene-2-carboxylate
• PubChem CID: 140818487
• Molecular Formula: C35H38Cl2N3O7S2+
• Molecular Weight: 747.74 g/mol
• Exact Mass: 746.15
• IUPAC Name: [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-hydroxy-3-oxo-2-thiophen-2-ylpropyl]amino]methyl]thiophene-2-carboxylate
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CNCC(O)(C(=O)O[C@H]3CN4CCC3CC4)c3cccs3)s2)cc1OC
• InChI: InChI=1S/C35H37Cl2N3O7S2/c1-44-27-7-5-22(14-29(27)45-2)28(15-24-25(36)17-38-18-26(24)37)46-33(41)31-8-6-23(49-31)16-39-20-35(43,32-4-3-13-48-32)34(42)47-30-19-40-11-9-21(30)10-12-40/h3-8,13-14,17-18,21,28,30,39,43H,9-12,15-16,19-20H2,1-2H3/p+1/t28-,30-,35?/m0/s1
• InChIKey: VGHBEIXGNMYIEW-HKRAWCJGSA-O
• XLogP: 5.70
• TPSA: 120.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	747.74
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-hydroxy-3-oxo-2-thiophen-2-ylpropyl]amino]methyl]thiophene-2-carboxylate?

The IUPAC name of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-hydroxy-3-oxo-2-thiophen-2-ylpropyl]amino]methyl]thiophene-2-carboxylate (CID 140818487) is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-hydroxy-3-oxo-2-thiophen-2-ylpropyl]amino]methyl]thiophene-2-carboxylate.

What is the SMILES notation for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-hydroxy-3-oxo-2-thiophen-2-ylpropyl]amino]methyl]thiophene-2-carboxylate?

The canonical SMILES for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-hydroxy-3-oxo-2-thiophen-2-ylpropyl]amino]methyl]thiophene-2-carboxylate is COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CNCC(O)(C(=O)O[C@H]3CN4CCC3CC4)c3cccs3)s2)cc1OC.

What is the InChIKey of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-hydroxy-3-oxo-2-thiophen-2-ylpropyl]amino]methyl]thiophene-2-carboxylate?

The InChIKey is VGHBEIXGNMYIEW-HKRAWCJGSA-O. The full InChI is InChI=1S/C35H37Cl2N3O7S2/c1-44-27-7-5-22(14-29(27)45-2)28(15-24-25(36)17-38-18-26(24)37)46-33(41)31-8-6-23(49-31)16-39-20-35(43,32-4-3-13-48-32)34(42)47-30-19-40-11-9-21(30)10-12-40/h3-8,13-14,17-18,21,28,30,39,43H,9-12,15-16,19-20H2,1-2H3/p+1/t28-,30-,35?/m0/s1.

What are the key properties of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-hydroxy-3-oxo-2-thiophen-2-ylpropyl]amino]methyl]thiophene-2-carboxylate?

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-hydroxy-3-oxo-2-thiophen-2-ylpropyl]amino]methyl]thiophene-2-carboxylate has a molecular weight of 747.74 g/mol, XLogP of 5.70, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-hydroxy-3-oxo-2-thiophen-2-ylpropyl]amino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 140818487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).