[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate

C36H38Cl2FN3O7S — CID 138469871

About [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate

[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate (PubChem CID 138469871) has the molecular formula C36H38Cl2FN3O7S and a molecular weight of 746.69 g/mol. Its IUPAC name is [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate
• PubChem CID: 138469871
• Molecular Formula: C36H38Cl2FN3O7S
• Molecular Weight: 746.69 g/mol
• Exact Mass: 745.18
• IUPAC Name: [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate
• SMILES: COc1ccc(C(Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)OCC3(F)CCN(C)CC3)c3ccccc3)s2)cc1OC
• InChI: InChI=1S/C36H38Cl2FN3O7S/c1-41-15-13-36(39,14-16-41)22-48-35(44)33(23-7-5-4-6-8-23)40-19-25-10-12-32(50-25)34(43)49-30(18-26-27(37)20-42(45)21-28(26)38)24-9-11-29(46-2)31(17-24)47-3/h4-12,17,20-21,30,33,40H,13-16,18-19,22H2,1-3H3
• InChIKey: IVINHMJYRBCEHB-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 113.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.69
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
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 [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate?

The IUPAC name of [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate (CID 138469871) is [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate.

What is the SMILES notation for [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate?

The canonical SMILES for [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate is COc1ccc(C(Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)OCC3(F)CCN(C)CC3)c3ccccc3)s2)cc1OC.

What is the InChIKey of [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate?

The InChIKey is IVINHMJYRBCEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38Cl2FN3O7S/c1-41-15-13-36(39,14-16-41)22-48-35(44)33(23-7-5-4-6-8-23)40-19-25-10-12-32(50-25)34(43)49-30(18-26-27(37)20-42(45)21-28(26)38)24-9-11-29(46-2)31(17-24)47-3/h4-12,17,20-21,30,33,40H,13-16,18-19,22H2,1-3H3.

What are the key properties of [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate?

[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate has a molecular weight of 746.69 g/mol, XLogP of 6.65, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 138469871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).