[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-3-carboxylate

C36H37Cl2N3O6S — CID 118135620

About [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-3-carboxylate

[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-3-carboxylate (PubChem CID 118135620) has the molecular formula C36H37Cl2N3O6S and a molecular weight of 710.68 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-3-carboxylate
• PubChem CID: 118135620
• Molecular Formula: C36H37Cl2N3O6S
• Molecular Weight: 710.68 g/mol
• Exact Mass: 709.18
• IUPAC Name: [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-3-carboxylate
• SMILES: COc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2csc(CNC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)cc1OC
• InChI: InChI=1S/C36H37Cl2N3O6S/c1-44-30-9-8-24(15-32(30)45-2)31(16-27-28(37)18-39-19-29(27)38)46-35(42)25-14-26(48-21-25)17-40-34(23-6-4-3-5-7-23)36(43)47-33-20-41-12-10-22(33)11-13-41/h3-9,14-15,18-19,21-22,31,33-34,40H,10-13,16-17,20H2,1-2H3/t31-,33-,34?/m0/s1
• InChIKey: UYOQHDGSCAYLFW-ZTHNRRTISA-N
• XLogP: 7.08
• TPSA: 99.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.68
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-3-carboxylate (CID 118135620) is [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-3-carboxylate.

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

The canonical SMILES for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-3-carboxylate is COc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2csc(CNC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)cc1OC.

What is the InChIKey of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-3-carboxylate?

The InChIKey is UYOQHDGSCAYLFW-ZTHNRRTISA-N. The full InChI is InChI=1S/C36H37Cl2N3O6S/c1-44-30-9-8-24(15-32(30)45-2)31(16-27-28(37)18-39-19-29(27)38)46-35(42)25-14-26(48-21-25)17-40-34(23-6-4-3-5-7-23)36(43)47-33-20-41-12-10-22(33)11-13-41/h3-9,14-15,18-19,21-22,31,33-34,40H,10-13,16-17,20H2,1-2H3/t31-,33-,34?/m0/s1.

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

[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-3-carboxylate has a molecular weight of 710.68 g/mol, XLogP of 7.08, 13 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-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-3-carboxylate is sourced from PubChem (CID 118135620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).