5-[difluoro-[[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylic acid

C29H28F2NO5PS — CID 169219227

About 5-[difluoro-[[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylic acid

5-[difluoro-[[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 169219227) has the molecular formula C29H28F2NO5PS and a molecular weight of 571.58 g/mol. Its IUPAC name is 5-[difluoro-[[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[difluoro-[[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylic acid
• PubChem CID: 169219227
• Molecular Formula: C29H28F2NO5PS
• Molecular Weight: 571.58 g/mol
• Exact Mass: 571.14
• IUPAC Name: 5-[difluoro-[[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylic acid
• SMILES: CC(C)CC(NP(Oc1ccccc1)C(F)(F)c1ccc2sc(C(=O)O)cc2c1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C29H28F2NO5PS/c1-19(2)15-24(28(35)36-18-20-9-5-3-6-10-20)32-38(37-23-11-7-4-8-12-23)29(30,31)22-13-14-25-21(16-22)17-26(39-25)27(33)34/h3-14,16-17,19,24,32H,15,18H2,1-2H3,(H,33,34)
• InChIKey: XDINOUAMZRFWHH-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.58
LogP ≤ 5	7.79
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-[difluoro-[[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylic acid?

The IUPAC name of 5-[difluoro-[[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylic acid (CID 169219227) is 5-[difluoro-[[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylic acid.

What is the SMILES notation for 5-[difluoro-[[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylic acid?

The canonical SMILES for 5-[difluoro-[[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylic acid is CC(C)CC(NP(Oc1ccccc1)C(F)(F)c1ccc2sc(C(=O)O)cc2c1)C(=O)OCc1ccccc1.

What is the InChIKey of 5-[difluoro-[[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylic acid?

The InChIKey is XDINOUAMZRFWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2NO5PS/c1-19(2)15-24(28(35)36-18-20-9-5-3-6-10-20)32-38(37-23-11-7-4-8-12-23)29(30,31)22-13-14-25-21(16-22)17-26(39-25)27(33)34/h3-14,16-17,19,24,32H,15,18H2,1-2H3,(H,33,34).

What are the key properties of 5-[difluoro-[[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylic acid?

5-[difluoro-[[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 571.58 g/mol, XLogP of 7.79, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[difluoro-[[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 169219227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).