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

C40H41Cl2F2N3O8S — CID 118116997

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

5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]-3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]thiophene-2-carboxylic acid (PubChem CID 118116997) has the molecular formula C40H41Cl2F2N3O8S and a molecular weight of 832.75 g/mol. Its IUPAC name is 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]-3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]-3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]thiophene-2-carboxylic acid
• PubChem CID: 118116997
• Molecular Formula: C40H41Cl2F2N3O8S
• Molecular Weight: 832.75 g/mol
• Exact Mass: 831.20
• IUPAC Name: 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]-3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]thiophene-2-carboxylic acid
• SMILES: COc1ccccc1C(NCc1cc([C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c(C(=O)O)s1)C(=O)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C40H41Cl2F2N3O8S/c1-52-32-5-3-2-4-26(32)36(39(50)54-35-20-46-12-10-23(35)11-13-46)45-17-25-15-28(37(56-25)38(48)49)27(16-29-30(41)18-47(51)19-31(29)42)24-8-9-33(55-40(43)44)34(14-24)53-21-22-6-7-22/h2-5,8-9,14-15,18-19,22-23,27,35-36,40,45H,6-7,10-13,16-17,20-21H2,1H3,(H,48,49)/t27-,35-,36?/m0/s1
• InChIKey: FKACALNHBBSCED-YKFRNSTQSA-N
• XLogP: 7.63
• TPSA: 133.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.75
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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]-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]-3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]-3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]thiophene-2-carboxylic acid (CID 118116997) is 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]-3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]thiophene-2-carboxylic acid.

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

The canonical SMILES for 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]-3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]thiophene-2-carboxylic acid is COc1ccccc1C(NCc1cc([C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c(C(=O)O)s1)C(=O)O[C@H]1CN2CCC1CC2.

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

The InChIKey is FKACALNHBBSCED-YKFRNSTQSA-N. The full InChI is InChI=1S/C40H41Cl2F2N3O8S/c1-52-32-5-3-2-4-26(32)36(39(50)54-35-20-46-12-10-23(35)11-13-46)45-17-25-15-28(37(56-25)38(48)49)27(16-29-30(41)18-47(51)19-31(29)42)24-8-9-33(55-40(43)44)34(14-24)53-21-22-6-7-22/h2-5,8-9,14-15,18-19,22-23,27,35-36,40,45H,6-7,10-13,16-17,20-21H2,1H3,(H,48,49)/t27-,35-,36?/m0/s1.

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

5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]-3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]thiophene-2-carboxylic acid has a molecular weight of 832.75 g/mol, XLogP of 7.63, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(2-methoxyphenyl)-2-oxoethyl]amino]methyl]-3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 118116997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).