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

C35H37Cl2N3O7S — CID 138469798

About [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(2R)-1-methylpyrrolidin-2-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-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate (PubChem CID 138469798) has the molecular formula C35H37Cl2N3O7S and a molecular weight of 714.67 g/mol. Its IUPAC name is [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(2R)-1-methylpyrrolidin-2-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-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate
• PubChem CID: 138469798
• Molecular Formula: C35H37Cl2N3O7S
• Molecular Weight: 714.67 g/mol
• Exact Mass: 713.17
• IUPAC Name: [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(2R)-1-methylpyrrolidin-2-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)OC[C@H]3CCCN3C)c3ccccc3)s2)cc1OC
• InChI: InChI=1S/C35H37Cl2N3O7S/c1-39-15-7-10-24(39)21-46-35(42)33(22-8-5-4-6-9-22)38-18-25-12-14-32(48-25)34(41)47-30(17-26-27(36)19-40(43)20-28(26)37)23-11-13-29(44-2)31(16-23)45-3/h4-6,8-9,11-14,16,19-20,24,30,33,38H,7,10,15,17-18,21H2,1-3H3/t24-,30?,33?/m1/s1
• InChIKey: OMGJRZSUYADWBN-UIEBLDLISA-N
• XLogP: 6.31
• TPSA: 113.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.67
LogP ≤ 5	6.31
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-[[(2R)-1-methylpyrrolidin-2-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-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate (CID 138469798) is [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(2R)-1-methylpyrrolidin-2-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-[[(2R)-1-methylpyrrolidin-2-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-[[(2R)-1-methylpyrrolidin-2-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)OC[C@H]3CCCN3C)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-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate?

The InChIKey is OMGJRZSUYADWBN-UIEBLDLISA-N. The full InChI is InChI=1S/C35H37Cl2N3O7S/c1-39-15-7-10-24(39)21-46-35(42)33(22-8-5-4-6-9-22)38-18-25-12-14-32(48-25)34(41)47-30(17-26-27(36)19-40(43)20-28(26)37)23-11-13-29(44-2)31(16-23)45-3/h4-6,8-9,11-14,16,19-20,24,30,33,38H,7,10,15,17-18,21H2,1-3H3/t24-,30?,33?/m1/s1.

What are the key properties of [2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[[(2R)-1-methylpyrrolidin-2-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-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate has a molecular weight of 714.67 g/mol, XLogP of 6.31, 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-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 138469798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).