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

C33H36Cl2N3O6S+ — CID 140676358

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

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[2-(dimethylamino)ethoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate (PubChem CID 140676358) has the molecular formula C33H36Cl2N3O6S+ and a molecular weight of 673.64 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[2-(dimethylamino)ethoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[2-(dimethylamino)ethoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate
• PubChem CID: 140676358
• Molecular Formula: C33H36Cl2N3O6S+
• Molecular Weight: 673.64 g/mol
• Exact Mass: 672.17
• IUPAC Name: [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[2-(dimethylamino)ethoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CNC(C(=O)OCCN(C)C)c3ccccc3)s2)cc1OC
• InChI: InChI=1S/C33H35Cl2N3O6S/c1-38(2)14-15-43-33(40)31(21-8-6-5-7-9-21)37-18-23-11-13-30(45-23)32(39)44-28(17-24-25(34)19-36-20-26(24)35)22-10-12-27(41-3)29(16-22)42-4/h5-13,16,19-20,28,31,37H,14-15,17-18H2,1-4H3/p+1/t28-,31?/m0/s1
• InChIKey: QWIYYTSGWVHWMC-NPHAVVRNSA-O
• XLogP: 5.96
• TPSA: 100.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.64
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[2-(dimethylamino)ethoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate?

The IUPAC name of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[2-(dimethylamino)ethoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate (CID 140676358) is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[2-(dimethylamino)ethoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate.

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

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

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

The InChIKey is QWIYYTSGWVHWMC-NPHAVVRNSA-O. The full InChI is InChI=1S/C33H35Cl2N3O6S/c1-38(2)14-15-43-33(40)31(21-8-6-5-7-9-21)37-18-23-11-13-30(45-23)32(39)44-28(17-24-25(34)19-36-20-26(24)35)22-10-12-27(41-3)29(16-22)42-4/h5-13,16,19-20,28,31,37H,14-15,17-18H2,1-4H3/p+1/t28-,31?/m0/s1.

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

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[2-[2-(dimethylamino)ethoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate has a molecular weight of 673.64 g/mol, XLogP of 5.96, 15 rotatable bonds, 1 hydrogen bond donors, and 9 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-[[[2-[2-(dimethylamino)ethoxy]-2-oxo-1-phenylethyl]amino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 140676358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).