[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(6S)-4-azatricyclo[2.2.2.01,3]octan-6-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate

C37H38Cl2N3O6S+ — CID 145196412

About [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(6S)-4-azatricyclo[2.2.2.01,3]octan-6-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(6S)-4-azatricyclo[2.2.2.01,3]octan-6-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate (PubChem CID 145196412) has the molecular formula C37H38Cl2N3O6S+ and a molecular weight of 723.70 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(6S)-4-azatricyclo[2.2.2.01,3]octan-6-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(6S)-4-azatricyclo[2.2.2.01,3]octan-6-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate
• PubChem CID: 145196412
• Molecular Formula: C37H38Cl2N3O6S+
• Molecular Weight: 723.70 g/mol
• Exact Mass: 722.19
• IUPAC Name: [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(6S)-4-azatricyclo[2.2.2.01,3]octan-6-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CNC(C(=O)OC[C@@H]3CN4CCC35CC45)c3ccccc3)s2)cc1OC
• InChI: InChI=1S/C37H37Cl2N3O6S/c1-45-29-10-8-23(14-31(29)46-2)30(15-26-27(38)18-40-19-28(26)39)48-35(43)32-11-9-25(49-32)17-41-34(22-6-4-3-5-7-22)36(44)47-21-24-20-42-13-12-37(24)16-33(37)42/h3-11,14,18-19,24,30,33-34,41H,12-13,15-17,20-21H2,1-2H3/p+1/t24-,30-,33?,34?,37?/m0/s1
• InChIKey: FEPBUEYZWQOPIG-FOTMGGAISA-O
• XLogP: 6.50
• TPSA: 100.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.70
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
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-[[[2-[[(6S)-4-azatricyclo[2.2.2.01,3]octan-6-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate?

The IUPAC name of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(6S)-4-azatricyclo[2.2.2.01,3]octan-6-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate (CID 145196412) is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(6S)-4-azatricyclo[2.2.2.01,3]octan-6-yl]methoxy]-2-oxo-1-phenylethyl]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-[[[2-[[(6S)-4-azatricyclo[2.2.2.01,3]octan-6-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate?

The canonical SMILES for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(6S)-4-azatricyclo[2.2.2.01,3]octan-6-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate is COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CNC(C(=O)OC[C@@H]3CN4CCC35CC45)c3ccccc3)s2)cc1OC.

What is the InChIKey of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(6S)-4-azatricyclo[2.2.2.01,3]octan-6-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate?

The InChIKey is FEPBUEYZWQOPIG-FOTMGGAISA-O. The full InChI is InChI=1S/C37H37Cl2N3O6S/c1-45-29-10-8-23(14-31(29)46-2)30(15-26-27(38)18-40-19-28(26)39)48-35(43)32-11-9-25(49-32)17-41-34(22-6-4-3-5-7-22)36(44)47-21-24-20-42-13-12-37(24)16-33(37)42/h3-11,14,18-19,24,30,33-34,41H,12-13,15-17,20-21H2,1-2H3/p+1/t24-,30-,33?,34?,37?/m0/s1.

What are the key properties of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(6S)-4-azatricyclo[2.2.2.01,3]octan-6-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate?

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(6S)-4-azatricyclo[2.2.2.01,3]octan-6-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate has a molecular weight of 723.70 g/mol, XLogP of 6.50, 14 rotatable bonds, 1 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-[[[2-[[(6S)-4-azatricyclo[2.2.2.01,3]octan-6-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 145196412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).