5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]thiophene-2-carboxylic acid

C36H35Cl2F2N3O7S — CID 118117481

About 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]thiophene-2-carboxylic acid

5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]thiophene-2-carboxylic acid (PubChem CID 118117481) has the molecular formula C36H35Cl2F2N3O7S and a molecular weight of 762.66 g/mol. Its IUPAC name is 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]thiophene-2-carboxylic acid
• PubChem CID: 118117481
• Molecular Formula: C36H35Cl2F2N3O7S
• Molecular Weight: 762.66 g/mol
• Exact Mass: 761.15
• IUPAC Name: 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]thiophene-2-carboxylic acid
• SMILES: COc1cc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2cc(CNC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)sc2C(=O)O)ccc1OC(F)F
• InChI: InChI=1S/C36H35Cl2F2N3O7S/c1-48-30-13-22(7-8-29(30)50-36(39)40)24(15-26-27(37)17-43(47)18-28(26)38)25-14-23(51-33(25)34(44)45)16-41-32(21-5-3-2-4-6-21)35(46)49-31-19-42-11-9-20(31)10-12-42/h2-8,13-14,17-18,20,24,31-32,36,41H,9-12,15-16,19H2,1H3,(H,44,45)/t24-,31-,32?/m0/s1
• InChIKey: YKNWTZFYQQFTEV-VKWAJXIKSA-N
• XLogP: 6.84
• TPSA: 124.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.66
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
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 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]thiophene-2-carboxylic acid (CID 118117481) is 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]thiophene-2-carboxylic acid is COc1cc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2cc(CNC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)sc2C(=O)O)ccc1OC(F)F.

What is the InChIKey of 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]thiophene-2-carboxylic acid?

The InChIKey is YKNWTZFYQQFTEV-VKWAJXIKSA-N. The full InChI is InChI=1S/C36H35Cl2F2N3O7S/c1-48-30-13-22(7-8-29(30)50-36(39)40)24(15-26-27(37)17-43(47)18-28(26)38)25-14-23(51-33(25)34(44)45)16-41-32(21-5-3-2-4-6-21)35(46)49-31-19-42-11-9-20(31)10-12-42/h2-8,13-14,17-18,20,24,31-32,36,41H,9-12,15-16,19H2,1H3,(H,44,45)/t24-,31-,32?/m0/s1.

What are the key properties of 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]thiophene-2-carboxylic acid?

5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]thiophene-2-carboxylic acid has a molecular weight of 762.66 g/mol, XLogP of 6.84, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 118117481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).