propyl 2-[[[fluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate

C19H23F4N2O5PS — CID 178108631

About propyl 2-[[[fluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate

propyl 2-[[[fluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate (PubChem CID 178108631) has the molecular formula C19H23F4N2O5PS and a molecular weight of 498.44 g/mol. Its IUPAC name is propyl 2-[[[fluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propyl 2-[[[fluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate
• PubChem CID: 178108631
• Molecular Formula: C19H23F4N2O5PS
• Molecular Weight: 498.44 g/mol
• Exact Mass: 498.10
• IUPAC Name: propyl 2-[[[fluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate
• SMILES: CCCOC(=O)C(C)NP(=O)(OCC(F)(F)F)C(F)c1ccc2sc(C(=O)NC)cc2c1
• InChI: InChI=1S/C19H23F4N2O5PS/c1-4-7-29-18(27)11(2)25-31(28,30-10-19(21,22)23)16(20)12-5-6-14-13(8-12)9-15(32-14)17(26)24-3/h5-6,8-9,11,16H,4,7,10H2,1-3H3,(H,24,26)(H,25,28)
• InChIKey: PQBPCABSWYCECZ-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.44
LogP ≤ 5	4.93
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 propyl 2-[[[fluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate?

The IUPAC name of propyl 2-[[[fluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate (CID 178108631) is propyl 2-[[[fluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate.

What is the SMILES notation for propyl 2-[[[fluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate?

The canonical SMILES for propyl 2-[[[fluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate is CCCOC(=O)C(C)NP(=O)(OCC(F)(F)F)C(F)c1ccc2sc(C(=O)NC)cc2c1.

What is the InChIKey of propyl 2-[[[fluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate?

The InChIKey is PQBPCABSWYCECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F4N2O5PS/c1-4-7-29-18(27)11(2)25-31(28,30-10-19(21,22)23)16(20)12-5-6-14-13(8-12)9-15(32-14)17(26)24-3/h5-6,8-9,11,16H,4,7,10H2,1-3H3,(H,24,26)(H,25,28).

What are the key properties of propyl 2-[[[fluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate?

propyl 2-[[[fluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate has a molecular weight of 498.44 g/mol, XLogP of 4.93, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-[[[fluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 178108631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).