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

C35H39Cl2N3O7S — CID 158632152

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

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-oxo-2-phenylpropyl]amino]methyl]thiophene-2-carboxylate hydroxide (PubChem CID 158632152) has the molecular formula C35H39Cl2N3O7S and a molecular weight of 716.68 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-oxo-2-phenylpropyl]amino]methyl]thiophene-2-carboxylate hydroxide.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-oxo-2-phenylpropyl]amino]methyl]thiophene-2-carboxylate hydroxide
• PubChem CID: 158632152
• Molecular Formula: C35H39Cl2N3O7S
• Molecular Weight: 716.68 g/mol
• Exact Mass: 715.19
• IUPAC Name: [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-oxo-2-phenylpropyl]amino]methyl]thiophene-2-carboxylate hydroxide
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CNCC(C(=O)O[C@@H]3CCN(C)C3)c3ccccc3)s2)cc1OC.[OH-]
• InChI: InChI=1S/C35H37Cl2N3O6S.H2O/c1-40-14-13-24(21-40)45-34(41)27(22-7-5-4-6-8-22)18-38-17-25-10-12-33(47-25)35(42)46-31(16-26-28(36)19-39-20-29(26)37)23-9-11-30(43-2)32(15-23)44-3;/h4-12,15,19-20,24,27,31,38H,13-14,16-18,21H2,1-3H3;1H2/t24-,27?,31+;/m1./s1
• InChIKey: KHTCNEIAFXDMPP-ISBJBGDRSA-N
• XLogP: 5.97
• TPSA: 130.47 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	716.68
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-oxo-2-phenylpropyl]amino]methyl]thiophene-2-carboxylate hydroxide (CID 158632152) is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-oxo-2-phenylpropyl]amino]methyl]thiophene-2-carboxylate hydroxide.

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

The canonical SMILES for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-oxo-2-phenylpropyl]amino]methyl]thiophene-2-carboxylate hydroxide is COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CNCC(C(=O)O[C@@H]3CCN(C)C3)c3ccccc3)s2)cc1OC.[OH-].

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

The InChIKey is KHTCNEIAFXDMPP-ISBJBGDRSA-N. The full InChI is InChI=1S/C35H37Cl2N3O6S.H2O/c1-40-14-13-24(21-40)45-34(41)27(22-7-5-4-6-8-22)18-38-17-25-10-12-33(47-25)35(42)46-31(16-26-28(36)19-39-20-29(26)37)23-9-11-30(43-2)32(15-23)44-3;/h4-12,15,19-20,24,27,31,38H,13-14,16-18,21H2,1-3H3;1H2/t24-,27?,31+;/m1./s1.

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

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-oxo-2-phenylpropyl]amino]methyl]thiophene-2-carboxylate hydroxide has a molecular weight of 716.68 g/mol, XLogP of 5.97, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-oxo-2-phenylpropyl]amino]methyl]thiophene-2-carboxylate hydroxide is sourced from PubChem (CID 158632152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).