5-[(R)-fluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid;lawrencium

C26H23FLrNO6PS — CID 178108368

About 5-[(R)-fluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid;lawrencium

5-[(R)-fluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid;lawrencium (PubChem CID 178108368) has the molecular formula C26H23FLrNO6PS and a molecular weight of 789.51 g/mol. Its IUPAC name is 5-[(R)-fluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid;lawrencium.

Molecular Properties

• Compound Name: 5-[(R)-fluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid;lawrencium
• PubChem CID: 178108368
• Molecular Formula: C26H23FLrNO6PS
• Molecular Weight: 789.51 g/mol
• Exact Mass: 789.21
• IUPAC Name: 5-[(R)-fluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid;lawrencium
• SMILES: C[C@H](NP(=O)(Oc1ccccc1)[C@@H](F)c1ccc2sc(C(=O)O)cc2c1)C(=O)OCc1ccccc1.[Lr]
• InChI: InChI=1S/C26H23FNO6PS.Lr/c1-17(26(31)33-16-18-8-4-2-5-9-18)28-35(32,34-21-10-6-3-7-11-21)24(27)19-12-13-22-20(14-19)15-23(36-22)25(29)30;/h2-15,17,24H,16H2,1H3,(H,28,32)(H,29,30);/t17-,24+,35?;/m0./s1
• InChIKey: GETKIWMXKYDBJB-YZQLAHCYSA-N
• XLogP: 6.56
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.51
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(R)-fluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid;lawrencium?

The IUPAC name of 5-[(R)-fluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid;lawrencium (CID 178108368) is 5-[(R)-fluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid;lawrencium.

What is the SMILES notation for 5-[(R)-fluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid;lawrencium?

The canonical SMILES for 5-[(R)-fluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid;lawrencium is C[C@H](NP(=O)(Oc1ccccc1)[C@@H](F)c1ccc2sc(C(=O)O)cc2c1)C(=O)OCc1ccccc1.[Lr].

What is the InChIKey of 5-[(R)-fluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid;lawrencium?

The InChIKey is GETKIWMXKYDBJB-YZQLAHCYSA-N. The full InChI is InChI=1S/C26H23FNO6PS.Lr/c1-17(26(31)33-16-18-8-4-2-5-9-18)28-35(32,34-21-10-6-3-7-11-21)24(27)19-12-13-22-20(14-19)15-23(36-22)25(29)30;/h2-15,17,24H,16H2,1H3,(H,28,32)(H,29,30);/t17-,24+,35?;/m0./s1.

What are the key properties of 5-[(R)-fluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid;lawrencium?

5-[(R)-fluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid;lawrencium has a molecular weight of 789.51 g/mol, XLogP of 6.56, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(R)-fluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid;lawrencium is sourced from PubChem (CID 178108368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).