3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[1-(2-fluorophenyl)-2-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid;3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid;[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3-ethoxy-4-methoxyphenyl)ethyl] 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate

C108H112Cl6FN9O21S3 — CID 130473005

About 3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[1-(2-fluorophenyl)-2-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid;3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid;[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3-ethoxy-4-methoxyphenyl)ethyl] 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate

3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[1-(2-fluorophenyl)-2-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid;3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid;[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3-ethoxy-4-methoxyphenyl)ethyl] 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate (PubChem CID 130473005) has the molecular formula C108H112Cl6FN9O21S3 and a molecular weight of 2200.04 g/mol. Its IUPAC name is 3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[1-(2-fluorophenyl)-2-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid;3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid;[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3-ethoxy-4-methoxyphenyl)ethyl] 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: 3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[1-(2-fluorophenyl)-2-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid;3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid;[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3-ethoxy-4-methoxyphenyl)ethyl] 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate
• PubChem CID: 130473005
• Molecular Formula: C108H112Cl6FN9O21S3
• Molecular Weight: 2200.04 g/mol
• Exact Mass: 2195.53
• IUPAC Name: 3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[1-(2-fluorophenyl)-2-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid;3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid;[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3-ethoxy-4-methoxyphenyl)ethyl] 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate
• SMILES: CCOc1cc(C(Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)s2)ccc1OC.COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2cc(CNC(C(=O)OC3CC4CCC(C3)N4C)c3ccccc3)sc2C(=O)O)cc1OC.COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2cc(CNC(C(=O)O[C@@H]3CCN(C)C3)c3ccccc3F)sc2C(=O)O)cc1OC
• InChI: InChI=1S/2C37H39Cl2N3O7S.C34H34Cl2FN3O7S/c1-41-23-10-11-24(41)15-25(14-23)49-37(45)34(21-7-5-4-6-8-21)40-18-26-16-28(35(50-26)36(43)44)27(17-29-30(38)19-42(46)20-31(29)39)22-9-12-32(47-2)33(13-22)48-3;1-3-47-32-17-25(9-11-30(32)46-2)31(18-27-28(38)20-42(45)21-29(27)39)48-36(43)34-12-10-26(50-34)19-40-35(24-7-5-4-6-8-24)37(44)49-33-22-41-15-13-23(33)14-16-41;1-39-11-10-20(16-39)47-34(43)31(22-6-4-5-7-28(22)37)38-15-21-13-24(32(48-21)33(41)42)23(14-25-26(35)17-40(44)18-27(25)36)19-8-9-29(45-2)30(12-19)46-3/h4-9,12-13,16,19-20,23-25,27,34,40H,10-11,14-15,17-18H2,1-3H3,(H,43,44);4-12,17,20-21,23,31,33,35,40H,3,13-16,18-19,22H2,1-2H3;4-9,12-13,17-18,20,23,31,38H,10-11,14-16H2,1-3H3,(H,41,42)/t23?,24?,25?,27-,34?;31?,33-,35?;20-,23+,31?/m001/s1
• InChIKey: PZLWKWUDYCMYFG-KZADONMDSA-N
• XLogP: 19.48
• TPSA: 361.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 40
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2200.04
LogP ≤ 5	19.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[1-(2-fluorophenyl)-2-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid;3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid;[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3-ethoxy-4-methoxyphenyl)ethyl] 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate?

The IUPAC name of 3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[1-(2-fluorophenyl)-2-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid;3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid;[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3-ethoxy-4-methoxyphenyl)ethyl] 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate (CID 130473005) is 3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[1-(2-fluorophenyl)-2-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid;3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid;[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3-ethoxy-4-methoxyphenyl)ethyl] 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate.

What is the SMILES notation for 3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[1-(2-fluorophenyl)-2-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid;3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid;[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3-ethoxy-4-methoxyphenyl)ethyl] 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate?

The canonical SMILES for 3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[1-(2-fluorophenyl)-2-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid;3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid;[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3-ethoxy-4-methoxyphenyl)ethyl] 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate is CCOc1cc(C(Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)s2)ccc1OC.COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2cc(CNC(C(=O)OC3CC4CCC(C3)N4C)c3ccccc3)sc2C(=O)O)cc1OC.COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2cc(CNC(C(=O)O[C@@H]3CCN(C)C3)c3ccccc3F)sc2C(=O)O)cc1OC.

What is the InChIKey of 3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[1-(2-fluorophenyl)-2-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid;3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid;[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3-ethoxy-4-methoxyphenyl)ethyl] 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate?

The InChIKey is PZLWKWUDYCMYFG-KZADONMDSA-N. The full InChI is InChI=1S/2C37H39Cl2N3O7S.C34H34Cl2FN3O7S/c1-41-23-10-11-24(41)15-25(14-23)49-37(45)34(21-7-5-4-6-8-21)40-18-26-16-28(35(50-26)36(43)44)27(17-29-30(38)19-42(46)20-31(29)39)22-9-12-32(47-2)33(13-22)48-3;1-3-47-32-17-25(9-11-30(32)46-2)31(18-27-28(38)20-42(45)21-29(27)39)48-36(43)34-12-10-26(50-34)19-40-35(24-7-5-4-6-8-24)37(44)49-33-22-41-15-13-23(33)14-16-41;1-39-11-10-20(16-39)47-34(43)31(22-6-4-5-7-28(22)37)38-15-21-13-24(32(48-21)33(41)42)23(14-25-26(35)17-40(44)18-27(25)36)19-8-9-29(45-2)30(12-19)46-3/h4-9,12-13,16,19-20,23-25,27,34,40H,10-11,14-15,17-18H2,1-3H3,(H,43,44);4-12,17,20-21,23,31,33,35,40H,3,13-16,18-19,22H2,1-2H3;4-9,12-13,17-18,20,23,31,38H,10-11,14-16H2,1-3H3,(H,41,42)/t23?,24?,25?,27-,34?;31?,33-,35?;20-,23+,31?/m001/s1.

What are the key properties of 3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[1-(2-fluorophenyl)-2-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid;3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid;[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3-ethoxy-4-methoxyphenyl)ethyl] 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate?

3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[1-(2-fluorophenyl)-2-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid;3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid;[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3-ethoxy-4-methoxyphenyl)ethyl] 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate has a molecular weight of 2200.04 g/mol, XLogP of 19.48, 40 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[1-(2-fluorophenyl)-2-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid;3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid;[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3-ethoxy-4-methoxyphenyl)ethyl] 5-[[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 130473005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).