3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluoro-N-[(3R)-1-methylpyrrolidin-3-yl]oxycarbonylanilino)methyl]thiophene-2-carboxylate

C33H32Cl2FN3O7S — CID 118117174

About 3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluoro-N-[(3R)-1-methylpyrrolidin-3-yl]oxycarbonylanilino)methyl]thiophene-2-carboxylate

3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluoro-N-[(3R)-1-methylpyrrolidin-3-yl]oxycarbonylanilino)methyl]thiophene-2-carboxylate (PubChem CID 118117174) has the molecular formula C33H32Cl2FN3O7S and a molecular weight of 704.60 g/mol. Its IUPAC name is 3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluoro-N-[(3R)-1-methylpyrrolidin-3-yl]oxycarbonylanilino)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-[(2-fluoro-N-[(3R)-1-methylpyrrolidin-3-yl]oxycarbonylanilino)methyl]thiophene-2-carboxylate
• PubChem CID: 118117174
• Molecular Formula: C33H32Cl2FN3O7S
• Molecular Weight: 704.60 g/mol
• Exact Mass: 703.13
• IUPAC Name: 3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluoro-N-[(3R)-1-methylpyrrolidin-3-yl]oxycarbonylanilino)methyl]thiophene-2-carboxylate
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[n+](O)cc2Cl)c2cc(CN(C(=O)O[C@@H]3CCN(C)C3)c3ccccc3F)sc2C(=O)[O-])cc1OC
• InChI: InChI=1S/C33H32Cl2FN3O7S/c1-37-11-10-20(15-37)46-33(42)39(28-7-5-4-6-27(28)36)16-21-13-23(31(47-21)32(40)41)22(14-24-25(34)17-38(43)18-26(24)35)19-8-9-29(44-2)30(12-19)45-3/h4-9,12-13,17-18,20,22H,10-11,14-16H2,1-3H3,(H-,40,41,43)/t20-,22+/m1/s1
• InChIKey: DMVQYUPEIOTGDA-IRLDBZIGSA-N
• XLogP: 5.32
• TPSA: 115.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.60
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
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-[(2-fluoro-N-[(3R)-1-methylpyrrolidin-3-yl]oxycarbonylanilino)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-[(2-fluoro-N-[(3R)-1-methylpyrrolidin-3-yl]oxycarbonylanilino)methyl]thiophene-2-carboxylate (CID 118117174) is 3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluoro-N-[(3R)-1-methylpyrrolidin-3-yl]oxycarbonylanilino)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-[(2-fluoro-N-[(3R)-1-methylpyrrolidin-3-yl]oxycarbonylanilino)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-[(2-fluoro-N-[(3R)-1-methylpyrrolidin-3-yl]oxycarbonylanilino)methyl]thiophene-2-carboxylate is COc1ccc([C@H](Cc2c(Cl)c[n+](O)cc2Cl)c2cc(CN(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-[(2-fluoro-N-[(3R)-1-methylpyrrolidin-3-yl]oxycarbonylanilino)methyl]thiophene-2-carboxylate?

The InChIKey is DMVQYUPEIOTGDA-IRLDBZIGSA-N. The full InChI is InChI=1S/C33H32Cl2FN3O7S/c1-37-11-10-20(15-37)46-33(42)39(28-7-5-4-6-27(28)36)16-21-13-23(31(47-21)32(40)41)22(14-24-25(34)17-38(43)18-26(24)35)19-8-9-29(44-2)30(12-19)45-3/h4-9,12-13,17-18,20,22H,10-11,14-16H2,1-3H3,(H-,40,41,43)/t20-,22+/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-[(2-fluoro-N-[(3R)-1-methylpyrrolidin-3-yl]oxycarbonylanilino)methyl]thiophene-2-carboxylate?

3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluoro-N-[(3R)-1-methylpyrrolidin-3-yl]oxycarbonylanilino)methyl]thiophene-2-carboxylate has a molecular weight of 704.60 g/mol, XLogP of 5.32, 11 rotatable bonds, 1 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-[(2-fluoro-N-[(3R)-1-methylpyrrolidin-3-yl]oxycarbonylanilino)methyl]thiophene-2-carboxylate is sourced from PubChem (CID 118117174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).