3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid

C35H37Cl2N3O7S — CID 118117165

About 3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]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-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 118117165) has the molecular formula C35H37Cl2N3O7S and a molecular weight of 714.67 g/mol. Its IUPAC name is 3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid
• PubChem CID: 118117165
• Molecular Formula: C35H37Cl2N3O7S
• Molecular Weight: 714.67 g/mol
• Exact Mass: 713.17
• IUPAC Name: 3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2cc(CNC(C(=O)OC3CCN(C)CC3)c3ccccc3)sc2C(=O)O)cc1OC
• InChI: InChI=1S/C35H37Cl2N3O7S/c1-39-13-11-23(12-14-39)47-35(43)32(21-7-5-4-6-8-21)38-18-24-16-26(33(48-24)34(41)42)25(17-27-28(36)19-40(44)20-29(27)37)22-9-10-30(45-2)31(15-22)46-3/h4-10,15-16,19-20,23,25,32,38H,11-14,17-18H2,1-3H3,(H,41,42)/t25-,32?/m0/s1
• InChIKey: VHMNUHGMARAIRX-HKIGIVDHSA-N
• XLogP: 6.25
• TPSA: 124.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.67
LogP ≤ 5	6.25
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 3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid?

The IUPAC name of 3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid (CID 118117165) is 3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid.

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

The canonical SMILES for 3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid is COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2cc(CNC(C(=O)OC3CCN(C)CC3)c3ccccc3)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-[[[2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid?

The InChIKey is VHMNUHGMARAIRX-HKIGIVDHSA-N. The full InChI is InChI=1S/C35H37Cl2N3O7S/c1-39-13-11-23(12-14-39)47-35(43)32(21-7-5-4-6-8-21)38-18-24-16-26(33(48-24)34(41)42)25(17-27-28(36)19-40(44)20-29(27)37)22-9-10-30(45-2)31(15-22)46-3/h4-10,15-16,19-20,23,25,32,38H,11-14,17-18H2,1-3H3,(H,41,42)/t25-,32?/m0/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-[[[2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]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-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 714.67 g/mol, XLogP of 6.25, 13 rotatable bonds, 2 hydrogen bond donors, and 9 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-[[[2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 118117165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).