prop-2-enyl 5-[fluoro-[[[(2S)-1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate

C25H24F4NO6PS — CID 168981709

About prop-2-enyl 5-[fluoro-[[[(2S)-1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate

prop-2-enyl 5-[fluoro-[[[(2S)-1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate (PubChem CID 168981709) has the molecular formula C25H24F4NO6PS and a molecular weight of 573.50 g/mol. Its IUPAC name is prop-2-enyl 5-[fluoro-[[[(2S)-1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 5-[fluoro-[[[(2S)-1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate
• PubChem CID: 168981709
• Molecular Formula: C25H24F4NO6PS
• Molecular Weight: 573.50 g/mol
• Exact Mass: 573.10
• IUPAC Name: prop-2-enyl 5-[fluoro-[[[(2S)-1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate
• SMILES: C=CCOC(=O)c1cc2cc(C(F)P(=O)(N[C@@H](C)C(=O)OCCC(F)(F)F)Oc3ccccc3)ccc2s1
• InChI: InChI=1S/C25H24F4NO6PS/c1-3-12-34-24(32)21-15-18-14-17(9-10-20(18)38-21)22(26)37(33,36-19-7-5-4-6-8-19)30-16(2)23(31)35-13-11-25(27,28)29/h3-10,14-16,22H,1,11-13H2,2H3,(H,30,33)/t16-,22?,37?/m0/s1
• InChIKey: QXMMPOPFWONQJG-FSTHLEAXSA-N
• XLogP: 6.96
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.50
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-[fluoro-[[[(2S)-1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate?

The IUPAC name of prop-2-enyl 5-[fluoro-[[[(2S)-1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate (CID 168981709) is prop-2-enyl 5-[fluoro-[[[(2S)-1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate.

What is the SMILES notation for prop-2-enyl 5-[fluoro-[[[(2S)-1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate?

The canonical SMILES for prop-2-enyl 5-[fluoro-[[[(2S)-1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate is C=CCOC(=O)c1cc2cc(C(F)P(=O)(N[C@@H](C)C(=O)OCCC(F)(F)F)Oc3ccccc3)ccc2s1.

What is the InChIKey of prop-2-enyl 5-[fluoro-[[[(2S)-1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate?

The InChIKey is QXMMPOPFWONQJG-FSTHLEAXSA-N. The full InChI is InChI=1S/C25H24F4NO6PS/c1-3-12-34-24(32)21-15-18-14-17(9-10-20(18)38-21)22(26)37(33,36-19-7-5-4-6-8-19)30-16(2)23(31)35-13-11-25(27,28)29/h3-10,14-16,22H,1,11-13H2,2H3,(H,30,33)/t16-,22?,37?/m0/s1.

What are the key properties of prop-2-enyl 5-[fluoro-[[[(2S)-1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate?

prop-2-enyl 5-[fluoro-[[[(2S)-1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate has a molecular weight of 573.50 g/mol, XLogP of 6.96, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 5-[fluoro-[[[(2S)-1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 168981709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).