[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium

C22H23FN3O2S+ — CID 8847189

About [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium

[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium (PubChem CID 8847189) has the molecular formula C22H23FN3O2S+ and a molecular weight of 412.51 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium.

Molecular Properties

• Compound Name: [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium
• PubChem CID: 8847189
• Molecular Formula: C22H23FN3O2S+
• Molecular Weight: 412.51 g/mol
• Exact Mass: 412.15
• IUPAC Name: [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium
• SMILES: C[NH+](CC(=O)Nc1cccc(F)c1)CC(=O)N[C@H](c1ccccc1)c1cccs1
• InChI: InChI=1S/C22H22FN3O2S/c1-26(14-20(27)24-18-10-5-9-17(23)13-18)15-21(28)25-22(19-11-6-12-29-19)16-7-3-2-4-8-16/h2-13,22H,14-15H2,1H3,(H,24,27)(H,25,28)/p+1/t22-/m1/s1
• InChIKey: OSAJOSNNKWUNLK-JOCHJYFZSA-O
• XLogP: 2.25
• TPSA: 62.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.51
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium?

The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium (CID 8847189) is [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium.

What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium?

The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium is C[NH+](CC(=O)Nc1cccc(F)c1)CC(=O)N[C@H](c1ccccc1)c1cccs1.

What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium?

The InChIKey is OSAJOSNNKWUNLK-JOCHJYFZSA-O. The full InChI is InChI=1S/C22H22FN3O2S/c1-26(14-20(27)24-18-10-5-9-17(23)13-18)15-21(28)25-22(19-11-6-12-29-19)16-7-3-2-4-8-16/h2-13,22H,14-15H2,1H3,(H,24,27)(H,25,28)/p+1/t22-/m1/s1.

What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium?

[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium has a molecular weight of 412.51 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium is sourced from PubChem (CID 8847189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).