[(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-methyl-3-oxo-2-phenylpropyl]-methylamino]methyl]thiophene-2-carboxylate

C39H44Cl2N3O6S+ — CID 140818481

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-methyl-3-oxo-2-phenylpropyl]-methylamino]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-methyl-3-oxo-2-phenylpropyl]-methylamino]methyl]thiophene-2-carboxylate (PubChem CID 140818481) has the molecular formula C39H44Cl2N3O6S+ and a molecular weight of 753.77 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-methyl-3-oxo-2-phenylpropyl]-methylamino]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-methyl-3-oxo-2-phenylpropyl]-methylamino]methyl]thiophene-2-carboxylate
• PubChem CID: 140818481
• Molecular Formula: C39H44Cl2N3O6S+
• Molecular Weight: 753.77 g/mol
• Exact Mass: 752.23
• 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-methyl-3-oxo-2-phenylpropyl]-methylamino]methyl]thiophene-2-carboxylate
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CN(C)CC(C)(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)s2)cc1OC
• InChI: InChI=1S/C39H43Cl2N3O6S/c1-39(27-8-6-5-7-9-27,38(46)50-35-23-44-16-14-25(35)15-17-44)24-43(2)22-28-11-13-36(51-28)37(45)49-33(19-29-30(40)20-42-21-31(29)41)26-10-12-32(47-3)34(18-26)48-4/h5-13,18,20-21,25,33,35H,14-17,19,22-24H2,1-4H3/p+1/t33-,35-,39?/m0/s1
• InChIKey: XKJNFAOKTODHLJ-ABUYQPNVSA-O
• XLogP: 7.05
• TPSA: 91.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.77
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-methyl-3-oxo-2-phenylpropyl]-methylamino]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-methyl-3-oxo-2-phenylpropyl]-methylamino]methyl]thiophene-2-carboxylate (CID 140818481) 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-methyl-3-oxo-2-phenylpropyl]-methylamino]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-methyl-3-oxo-2-phenylpropyl]-methylamino]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-methyl-3-oxo-2-phenylpropyl]-methylamino]methyl]thiophene-2-carboxylate is COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CN(C)CC(C)(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)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-methyl-3-oxo-2-phenylpropyl]-methylamino]methyl]thiophene-2-carboxylate?

The InChIKey is XKJNFAOKTODHLJ-ABUYQPNVSA-O. The full InChI is InChI=1S/C39H43Cl2N3O6S/c1-39(27-8-6-5-7-9-27,38(46)50-35-23-44-16-14-25(35)15-17-44)24-43(2)22-28-11-13-36(51-28)37(45)49-33(19-29-30(40)20-42-21-31(29)41)26-10-12-32(47-3)34(18-26)48-4/h5-13,18,20-21,25,33,35H,14-17,19,22-24H2,1-4H3/p+1/t33-,35-,39?/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-methyl-3-oxo-2-phenylpropyl]-methylamino]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-methyl-3-oxo-2-phenylpropyl]-methylamino]methyl]thiophene-2-carboxylate has a molecular weight of 753.77 g/mol, XLogP of 7.05, 14 rotatable bonds, 0 hydrogen bond donors, and 9 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-methyl-3-oxo-2-phenylpropyl]-methylamino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 140818481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).