3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[1-(2-fluorophenyl)-2-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid

C34H35Cl2FN3O7S+ — CID 118117710

About 3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[1-(2-fluorophenyl)-2-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid

3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[1-(2-fluorophenyl)-2-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 118117710) has the molecular formula C34H35Cl2FN3O7S+ and a molecular weight of 719.64 g/mol. Its IUPAC name is 3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[1-(2-fluorophenyl)-2-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[1-(2-fluorophenyl)-2-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid
• PubChem CID: 118117710
• Molecular Formula: C34H35Cl2FN3O7S+
• Molecular Weight: 719.64 g/mol
• Exact Mass: 718.16
• IUPAC Name: 3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[1-(2-fluorophenyl)-2-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[n+](O)cc2Cl)c2cc(CNC(C(=O)O[C@@H]3CCN(C)C3)c3ccccc3F)sc2C(=O)O)cc1OC
• InChI: InChI=1S/C34H34Cl2FN3O7S/c1-39-11-10-20(16-39)47-34(43)31(22-6-4-5-7-28(22)37)38-15-21-13-24(32(48-21)33(41)42)23(14-25-26(35)17-40(44)18-27(25)36)19-8-9-29(45-2)30(12-19)46-3/h4-9,12-13,17-18,20,23,31,38H,10-11,14-16H2,1-3H3,(H-,41,42,44)/p+1/t20-,23+,31?/m1/s1
• InChIKey: RUGMSMGAQOJEBE-WVNNSOAGSA-O
• XLogP: 5.89
• TPSA: 121.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.64
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[[[1-(2-fluorophenyl)-2-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid?

The IUPAC name of 3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[1-(2-fluorophenyl)-2-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid (CID 118117710) is 3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[1-(2-fluorophenyl)-2-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid.

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

The canonical SMILES for 3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[1-(2-fluorophenyl)-2-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid is COc1ccc([C@H](Cc2c(Cl)c[n+](O)cc2Cl)c2cc(CNC(C(=O)O[C@@H]3CCN(C)C3)c3ccccc3F)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-[[[1-(2-fluorophenyl)-2-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid?

The InChIKey is RUGMSMGAQOJEBE-WVNNSOAGSA-O. The full InChI is InChI=1S/C34H34Cl2FN3O7S/c1-39-11-10-20(16-39)47-34(43)31(22-6-4-5-7-28(22)37)38-15-21-13-24(32(48-21)33(41)42)23(14-25-26(35)17-40(44)18-27(25)36)19-8-9-29(45-2)30(12-19)46-3/h4-9,12-13,17-18,20,23,31,38H,10-11,14-16H2,1-3H3,(H-,41,42,44)/p+1/t20-,23+,31?/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-[[[1-(2-fluorophenyl)-2-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid?

3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[[[1-(2-fluorophenyl)-2-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 719.64 g/mol, XLogP of 5.89, 13 rotatable bonds, 3 hydrogen bond donors, and 9 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-[[[1-(2-fluorophenyl)-2-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 118117710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).