[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl] 5-[(2-fluoroanilino)methyl]thiophene-2-carboxylate hydroxide

C28H25Cl2F3N2O5S — CID 160606066

About [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl] 5-[(2-fluoroanilino)methyl]thiophene-2-carboxylate hydroxide

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl] 5-[(2-fluoroanilino)methyl]thiophene-2-carboxylate hydroxide (PubChem CID 160606066) has the molecular formula C28H25Cl2F3N2O5S and a molecular weight of 629.48 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl] 5-[(2-fluoroanilino)methyl]thiophene-2-carboxylate hydroxide.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl] 5-[(2-fluoroanilino)methyl]thiophene-2-carboxylate hydroxide
• PubChem CID: 160606066
• Molecular Formula: C28H25Cl2F3N2O5S
• Molecular Weight: 629.48 g/mol
• Exact Mass: 628.08
• IUPAC Name: [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl] 5-[(2-fluoroanilino)methyl]thiophene-2-carboxylate hydroxide
• SMILES: CCOc1cc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CNc3ccccc3F)s2)ccc1OC(F)F.[OH-]
• InChI: InChI=1S/C28H23Cl2F3N2O4S.H2O/c1-2-37-25-11-16(7-9-23(25)39-28(32)33)24(12-18-19(29)14-34-15-20(18)30)38-27(36)26-10-8-17(40-26)13-35-22-6-4-3-5-21(22)31;/h3-11,14-15,24,28,35H,2,12-13H2,1H3;1H2/t24-;/m0./s1
• InChIKey: KKOWNALUJVKTNP-JIDHJSLPSA-N
• XLogP: 7.58
• TPSA: 100.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.48
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl] 5-[(2-fluoroanilino)methyl]thiophene-2-carboxylate hydroxide?

The IUPAC name of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl] 5-[(2-fluoroanilino)methyl]thiophene-2-carboxylate hydroxide (CID 160606066) is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl] 5-[(2-fluoroanilino)methyl]thiophene-2-carboxylate hydroxide.

What is the SMILES notation for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl] 5-[(2-fluoroanilino)methyl]thiophene-2-carboxylate hydroxide?

The canonical SMILES for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl] 5-[(2-fluoroanilino)methyl]thiophene-2-carboxylate hydroxide is CCOc1cc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CNc3ccccc3F)s2)ccc1OC(F)F.[OH-].

What is the InChIKey of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl] 5-[(2-fluoroanilino)methyl]thiophene-2-carboxylate hydroxide?

The InChIKey is KKOWNALUJVKTNP-JIDHJSLPSA-N. The full InChI is InChI=1S/C28H23Cl2F3N2O4S.H2O/c1-2-37-25-11-16(7-9-23(25)39-28(32)33)24(12-18-19(29)14-34-15-20(18)30)38-27(36)26-10-8-17(40-26)13-35-22-6-4-3-5-21(22)31;/h3-11,14-15,24,28,35H,2,12-13H2,1H3;1H2/t24-;/m0./s1.

What are the key properties of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl] 5-[(2-fluoroanilino)methyl]thiophene-2-carboxylate hydroxide?

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl] 5-[(2-fluoroanilino)methyl]thiophene-2-carboxylate hydroxide has a molecular weight of 629.48 g/mol, XLogP of 7.58, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl] 5-[(2-fluoroanilino)methyl]thiophene-2-carboxylate hydroxide is sourced from PubChem (CID 160606066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).