[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[2-(dimethylamino)ethoxy]-3-oxo-2-phenylpropyl]amino]methyl]thiophene-2-carboxylate

C34H37Cl2N3O7S — CID 122668866

About [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[2-(dimethylamino)ethoxy]-3-oxo-2-phenylpropyl]amino]methyl]thiophene-2-carboxylate

[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[2-(dimethylamino)ethoxy]-3-oxo-2-phenylpropyl]amino]methyl]thiophene-2-carboxylate (PubChem CID 122668866) has the molecular formula C34H37Cl2N3O7S and a molecular weight of 702.66 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[2-(dimethylamino)ethoxy]-3-oxo-2-phenylpropyl]amino]methyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[2-(dimethylamino)ethoxy]-3-oxo-2-phenylpropyl]amino]methyl]thiophene-2-carboxylate
• PubChem CID: 122668866
• Molecular Formula: C34H37Cl2N3O7S
• Molecular Weight: 702.66 g/mol
• Exact Mass: 701.17
• IUPAC Name: [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[2-(dimethylamino)ethoxy]-3-oxo-2-phenylpropyl]amino]methyl]thiophene-2-carboxylate
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNCC(C(=O)OCCN(C)C)c3ccccc3)s2)cc1OC
• InChI: InChI=1S/C34H37Cl2N3O7S/c1-38(2)14-15-45-33(40)26(22-8-6-5-7-9-22)19-37-18-24-11-13-32(47-24)34(41)46-30(17-25-27(35)20-39(42)21-28(25)36)23-10-12-29(43-3)31(16-23)44-4/h5-13,16,20-21,26,30,37H,14-15,17-19H2,1-4H3/t26?,30-/m0/s1
• InChIKey: YIYDMNMPXUDUGU-WSXWNZDHSA-N
• XLogP: 5.82
• TPSA: 113.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.66
LogP ≤ 5	5.82
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 [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[2-(dimethylamino)ethoxy]-3-oxo-2-phenylpropyl]amino]methyl]thiophene-2-carboxylate?

The IUPAC name of [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[2-(dimethylamino)ethoxy]-3-oxo-2-phenylpropyl]amino]methyl]thiophene-2-carboxylate (CID 122668866) is [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[2-(dimethylamino)ethoxy]-3-oxo-2-phenylpropyl]amino]methyl]thiophene-2-carboxylate.

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

The canonical SMILES for [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[2-(dimethylamino)ethoxy]-3-oxo-2-phenylpropyl]amino]methyl]thiophene-2-carboxylate is COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNCC(C(=O)OCCN(C)C)c3ccccc3)s2)cc1OC.

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

The InChIKey is YIYDMNMPXUDUGU-WSXWNZDHSA-N. The full InChI is InChI=1S/C34H37Cl2N3O7S/c1-38(2)14-15-45-33(40)26(22-8-6-5-7-9-22)19-37-18-24-11-13-32(47-24)34(41)46-30(17-25-27(35)20-39(42)21-28(25)36)23-10-12-29(43-3)31(16-23)44-4/h5-13,16,20-21,26,30,37H,14-15,17-19H2,1-4H3/t26?,30-/m0/s1.

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

[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[2-(dimethylamino)ethoxy]-3-oxo-2-phenylpropyl]amino]methyl]thiophene-2-carboxylate has a molecular weight of 702.66 g/mol, XLogP of 5.82, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[3-[2-(dimethylamino)ethoxy]-3-oxo-2-phenylpropyl]amino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 122668866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).