3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-oxo-1-phenylpropyl]amino]methyl]thiophene-2-carboxylate

C35H37Cl2N3O7S — CID 118117526

About 3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-oxo-1-phenylpropyl]amino]methyl]thiophene-2-carboxylate

3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-oxo-1-phenylpropyl]amino]methyl]thiophene-2-carboxylate (PubChem CID 118117526) 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-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-oxo-1-phenylpropyl]amino]methyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: 3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-oxo-1-phenylpropyl]amino]methyl]thiophene-2-carboxylate
• PubChem CID: 118117526
• Molecular Formula: C35H37Cl2N3O7S
• Molecular Weight: 714.67 g/mol
• Exact Mass: 713.17
• IUPAC Name: 3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-oxo-1-phenylpropyl]amino]methyl]thiophene-2-carboxylate
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[n+](O)cc2Cl)c2cc(CNC(CC(=O)O[C@@H]3CCN(C)C3)c3ccccc3)sc2C(=O)[O-])cc1OC
• InChI: InChI=1S/C35H37Cl2N3O7S/c1-39-12-11-23(18-39)47-33(41)16-30(21-7-5-4-6-8-21)38-17-24-14-26(34(48-24)35(42)43)25(15-27-28(36)19-40(44)20-29(27)37)22-9-10-31(45-2)32(13-22)46-3/h4-10,13-14,19-20,23,25,30,38H,11-12,15-18H2,1-3H3,(H-,42,43,44)/t23-,25+,30?/m1/s1
• InChIKey: HRBPLIAJKVCROT-CGYACHGYSA-N
• XLogP: 4.80
• TPSA: 124.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.67
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', '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-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-oxo-1-phenylpropyl]amino]methyl]thiophene-2-carboxylate?

The IUPAC name of 3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-oxo-1-phenylpropyl]amino]methyl]thiophene-2-carboxylate (CID 118117526) is 3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-oxo-1-phenylpropyl]amino]methyl]thiophene-2-carboxylate.

What is the SMILES notation for 3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-oxo-1-phenylpropyl]amino]methyl]thiophene-2-carboxylate?

The canonical SMILES for 3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-oxo-1-phenylpropyl]amino]methyl]thiophene-2-carboxylate is COc1ccc([C@H](Cc2c(Cl)c[n+](O)cc2Cl)c2cc(CNC(CC(=O)O[C@@H]3CCN(C)C3)c3ccccc3)sc2C(=O)[O-])cc1OC.

What is the InChIKey of 3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-oxo-1-phenylpropyl]amino]methyl]thiophene-2-carboxylate?

The InChIKey is HRBPLIAJKVCROT-CGYACHGYSA-N. The full InChI is InChI=1S/C35H37Cl2N3O7S/c1-39-12-11-23(18-39)47-33(41)16-30(21-7-5-4-6-8-21)38-17-24-14-26(34(48-24)35(42)43)25(15-27-28(36)19-40(44)20-29(27)37)22-9-10-31(45-2)32(13-22)46-3/h4-10,13-14,19-20,23,25,30,38H,11-12,15-18H2,1-3H3,(H-,42,43,44)/t23-,25+,30?/m1/s1.

What are the key properties of 3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-oxo-1-phenylpropyl]amino]methyl]thiophene-2-carboxylate?

3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-oxo-1-phenylpropyl]amino]methyl]thiophene-2-carboxylate has a molecular weight of 714.67 g/mol, XLogP of 4.80, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-oxo-1-phenylpropyl]amino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 118117526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).