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

C22H23FNO6PS — CID 176805463

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

5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 176805463) has the molecular formula C22H23FNO6PS and a molecular weight of 479.47 g/mol. Its IUPAC name is 5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
• PubChem CID: 176805463
• Molecular Formula: C22H23FNO6PS
• Molecular Weight: 479.47 g/mol
• Exact Mass: 479.10
• IUPAC Name: 5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
• SMILES: CCCOC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)[C@@H](F)c1ccc2sc(C(=O)O)cc2c1
• InChI: InChI=1S/C22H23FNO6PS/c1-3-11-29-22(27)14(2)24-31(28,30-17-7-5-4-6-8-17)20(23)15-9-10-18-16(12-15)13-19(32-18)21(25)26/h4-10,12-14,20H,3,11H2,1-2H3,(H,24,28)(H,25,26)/t14-,20+,31-/m0/s1
• InChIKey: RSCZPKZYQPCQOK-JNFFYVTKSA-N
• XLogP: 5.77
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.47
LogP ≤ 5	5.77
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-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid?

The IUPAC name of 5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid (CID 176805463) is 5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid.

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

The canonical SMILES for 5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid is CCCOC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)[C@@H](F)c1ccc2sc(C(=O)O)cc2c1.

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

The InChIKey is RSCZPKZYQPCQOK-JNFFYVTKSA-N. The full InChI is InChI=1S/C22H23FNO6PS/c1-3-11-29-22(27)14(2)24-31(28,30-17-7-5-4-6-8-17)20(23)15-9-10-18-16(12-15)13-19(32-18)21(25)26/h4-10,12-14,20H,3,11H2,1-2H3,(H,24,28)(H,25,26)/t14-,20+,31-/m0/s1.

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

5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 479.47 g/mol, XLogP of 5.77, 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-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 176805463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).