S-(2-methoxyphenyl) 2-[3-[(2-fluorophenyl)-[(4-fluorophenyl)methyl]carbamoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanethioate

C30H31F2N2O4S+ — CID 87762950

About S-(2-methoxyphenyl) 2-[3-[(2-fluorophenyl)-[(4-fluorophenyl)methyl]carbamoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanethioate

S-(2-methoxyphenyl) 2-[3-[(2-fluorophenyl)-[(4-fluorophenyl)methyl]carbamoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanethioate (PubChem CID 87762950) has the molecular formula C30H31F2N2O4S+ and a molecular weight of 553.65 g/mol. Its IUPAC name is S-(2-methoxyphenyl) 2-[3-[(2-fluorophenyl)-[(4-fluorophenyl)methyl]carbamoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanethioate.

Molecular Properties

• Compound Name: S-(2-methoxyphenyl) 2-[3-[(2-fluorophenyl)-[(4-fluorophenyl)methyl]carbamoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanethioate
• PubChem CID: 87762950
• Molecular Formula: C30H31F2N2O4S+
• Molecular Weight: 553.65 g/mol
• Exact Mass: 553.20
• IUPAC Name: S-(2-methoxyphenyl) 2-[3-[(2-fluorophenyl)-[(4-fluorophenyl)methyl]carbamoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanethioate
• SMILES: COc1ccccc1SC(=O)C[N+]12CCC(CC1)C(OC(=O)N(Cc1ccc(F)cc1)c1ccccc1F)C2
• InChI: InChI=1S/C30H31F2N2O4S/c1-37-26-8-4-5-9-28(26)39-29(35)20-34-16-14-22(15-17-34)27(19-34)38-30(36)33(25-7-3-2-6-24(25)32)18-21-10-12-23(31)13-11-21/h2-13,22,27H,14-20H2,1H3/q+1
• InChIKey: DXIHPCGDQYJOCJ-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-(2-methoxyphenyl) 2-[3-[(2-fluorophenyl)-[(4-fluorophenyl)methyl]carbamoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanethioate?

The IUPAC name of S-(2-methoxyphenyl) 2-[3-[(2-fluorophenyl)-[(4-fluorophenyl)methyl]carbamoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanethioate (CID 87762950) is S-(2-methoxyphenyl) 2-[3-[(2-fluorophenyl)-[(4-fluorophenyl)methyl]carbamoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanethioate.

What is the SMILES notation for S-(2-methoxyphenyl) 2-[3-[(2-fluorophenyl)-[(4-fluorophenyl)methyl]carbamoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanethioate?

The canonical SMILES for S-(2-methoxyphenyl) 2-[3-[(2-fluorophenyl)-[(4-fluorophenyl)methyl]carbamoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanethioate is COc1ccccc1SC(=O)C[N+]12CCC(CC1)C(OC(=O)N(Cc1ccc(F)cc1)c1ccccc1F)C2.

What is the InChIKey of S-(2-methoxyphenyl) 2-[3-[(2-fluorophenyl)-[(4-fluorophenyl)methyl]carbamoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanethioate?

The InChIKey is DXIHPCGDQYJOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N2O4S/c1-37-26-8-4-5-9-28(26)39-29(35)20-34-16-14-22(15-17-34)27(19-34)38-30(36)33(25-7-3-2-6-24(25)32)18-21-10-12-23(31)13-11-21/h2-13,22,27H,14-20H2,1H3/q+1.

What are the key properties of S-(2-methoxyphenyl) 2-[3-[(2-fluorophenyl)-[(4-fluorophenyl)methyl]carbamoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanethioate?

S-(2-methoxyphenyl) 2-[3-[(2-fluorophenyl)-[(4-fluorophenyl)methyl]carbamoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanethioate has a molecular weight of 553.65 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for S-(2-methoxyphenyl) 2-[3-[(2-fluorophenyl)-[(4-fluorophenyl)methyl]carbamoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanethioate is sourced from PubChem (CID 87762950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).