[[(3S,4S)-2-[(2R)-2-acetyloxypropanoyl]-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium

C23H26ClFN2O4S2 — CID 174302907

About [[(3S,4S)-2-[(2R)-2-acetyloxypropanoyl]-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium

[[(3S,4S)-2-[(2R)-2-acetyloxypropanoyl]-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium (PubChem CID 174302907) has the molecular formula C23H26ClFN2O4S2 and a molecular weight of 513.06 g/mol. Its IUPAC name is [[(3S,4S)-2-[(2R)-2-acetyloxypropanoyl]-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium.

Molecular Properties

• Compound Name: [[(3S,4S)-2-[(2R)-2-acetyloxypropanoyl]-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium
• PubChem CID: 174302907
• Molecular Formula: C23H26ClFN2O4S2
• Molecular Weight: 513.06 g/mol
• Exact Mass: 512.10
• IUPAC Name: [[(3S,4S)-2-[(2R)-2-acetyloxypropanoyl]-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium
• SMILES: CC(=O)O[C@H](C)C(=O)N1C2CC(C2)[C@H](N[S+](C)[O-])[C@@H]1Cc1cccc(-c2csc(Cl)c2)c1F
• InChI: InChI=1S/C23H26ClFN2O4S2/c1-12(31-13(2)28)23(29)27-17-7-15(8-17)22(26-33(3)30)19(27)9-14-5-4-6-18(21(14)25)16-10-20(24)32-11-16/h4-6,10-12,15,17,19,22,26H,7-9H2,1-3H3/t12-,15?,17?,19+,22+,33?/m1/s1
• InChIKey: XNSZZADSJIDORT-GJZNIUHUSA-N
• XLogP: 3.94
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.06
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(3S,4S)-2-[(2R)-2-acetyloxypropanoyl]-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium?

The IUPAC name of [[(3S,4S)-2-[(2R)-2-acetyloxypropanoyl]-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium (CID 174302907) is [[(3S,4S)-2-[(2R)-2-acetyloxypropanoyl]-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium.

What is the SMILES notation for [[(3S,4S)-2-[(2R)-2-acetyloxypropanoyl]-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium?

The canonical SMILES for [[(3S,4S)-2-[(2R)-2-acetyloxypropanoyl]-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium is CC(=O)O[C@H](C)C(=O)N1C2CC(C2)[C@H](N[S+](C)[O-])[C@@H]1Cc1cccc(-c2csc(Cl)c2)c1F.

What is the InChIKey of [[(3S,4S)-2-[(2R)-2-acetyloxypropanoyl]-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium?

The InChIKey is XNSZZADSJIDORT-GJZNIUHUSA-N. The full InChI is InChI=1S/C23H26ClFN2O4S2/c1-12(31-13(2)28)23(29)27-17-7-15(8-17)22(26-33(3)30)19(27)9-14-5-4-6-18(21(14)25)16-10-20(24)32-11-16/h4-6,10-12,15,17,19,22,26H,7-9H2,1-3H3/t12-,15?,17?,19+,22+,33?/m1/s1.

What are the key properties of [[(3S,4S)-2-[(2R)-2-acetyloxypropanoyl]-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium?

[[(3S,4S)-2-[(2R)-2-acetyloxypropanoyl]-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium has a molecular weight of 513.06 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3S,4S)-2-[(2R)-2-acetyloxypropanoyl]-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium is sourced from PubChem (CID 174302907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).