[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-hydroxyphenyl]ethyl] thiophene-2-carboxylate

C19H13Cl2F2NO5S — CID 86703869

About [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-hydroxyphenyl]ethyl] thiophene-2-carboxylate

[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-hydroxyphenyl]ethyl] thiophene-2-carboxylate (PubChem CID 86703869) has the molecular formula C19H13Cl2F2NO5S and a molecular weight of 476.28 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-hydroxyphenyl]ethyl] thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-hydroxyphenyl]ethyl] thiophene-2-carboxylate
• PubChem CID: 86703869
• Molecular Formula: C19H13Cl2F2NO5S
• Molecular Weight: 476.28 g/mol
• Exact Mass: 474.99
• IUPAC Name: [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-hydroxyphenyl]ethyl] thiophene-2-carboxylate
• SMILES: O=C(O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(O)c1)c1cccs1
• InChI: InChI=1S/C19H13Cl2F2NO5S/c20-12-8-24(27)9-13(21)11(12)7-16(28-18(26)17-2-1-5-30-17)10-3-4-15(14(25)6-10)29-19(22)23/h1-6,8-9,16,19,25H,7H2/t16-/m0/s1
• InChIKey: JTGDMNGNXQNSTD-INIZCTEOSA-N
• XLogP: 5.14
• TPSA: 82.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.28
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[4-(difluoromethoxy)-3-hydroxyphenyl]ethyl] thiophene-2-carboxylate?

The IUPAC name of [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-hydroxyphenyl]ethyl] thiophene-2-carboxylate (CID 86703869) is [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-hydroxyphenyl]ethyl] thiophene-2-carboxylate.

What is the SMILES notation for [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-hydroxyphenyl]ethyl] thiophene-2-carboxylate?

The canonical SMILES for [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-hydroxyphenyl]ethyl] thiophene-2-carboxylate is O=C(O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(O)c1)c1cccs1.

What is the InChIKey of [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-hydroxyphenyl]ethyl] thiophene-2-carboxylate?

The InChIKey is JTGDMNGNXQNSTD-INIZCTEOSA-N. The full InChI is InChI=1S/C19H13Cl2F2NO5S/c20-12-8-24(27)9-13(21)11(12)7-16(28-18(26)17-2-1-5-30-17)10-3-4-15(14(25)6-10)29-19(22)23/h1-6,8-9,16,19,25H,7H2/t16-/m0/s1.

What are the key properties of [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-hydroxyphenyl]ethyl] thiophene-2-carboxylate?

[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-hydroxyphenyl]ethyl] thiophene-2-carboxylate has a molecular weight of 476.28 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-hydroxyphenyl]ethyl] thiophene-2-carboxylate is sourced from PubChem (CID 86703869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).