(2,3,4,5,6-pentafluorophenyl) 5-[[[(1-cyclobutyloxy-1-oxopropan-2-yl)amino]-phenoxyphosphoryl]-fluoromethyl]-1-benzothiophene-2-carboxylate

C29H22F6NO6PS — CID 178108613

About (2,3,4,5,6-pentafluorophenyl) 5-[[[(1-cyclobutyloxy-1-oxopropan-2-yl)amino]-phenoxyphosphoryl]-fluoromethyl]-1-benzothiophene-2-carboxylate

(2,3,4,5,6-pentafluorophenyl) 5-[[[(1-cyclobutyloxy-1-oxopropan-2-yl)amino]-phenoxyphosphoryl]-fluoromethyl]-1-benzothiophene-2-carboxylate (PubChem CID 178108613) has the molecular formula C29H22F6NO6PS and a molecular weight of 657.53 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 5-[[[(1-cyclobutyloxy-1-oxopropan-2-yl)amino]-phenoxyphosphoryl]-fluoromethyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 5-[[[(1-cyclobutyloxy-1-oxopropan-2-yl)amino]-phenoxyphosphoryl]-fluoromethyl]-1-benzothiophene-2-carboxylate
• PubChem CID: 178108613
• Molecular Formula: C29H22F6NO6PS
• Molecular Weight: 657.53 g/mol
• Exact Mass: 657.08
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 5-[[[(1-cyclobutyloxy-1-oxopropan-2-yl)amino]-phenoxyphosphoryl]-fluoromethyl]-1-benzothiophene-2-carboxylate
• SMILES: CC(NP(=O)(Oc1ccccc1)C(F)c1ccc2sc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)cc2c1)C(=O)OC1CCC1
• InChI: InChI=1S/C29H22F6NO6PS/c1-14(28(37)40-17-8-5-9-17)36-43(39,42-18-6-3-2-4-7-18)27(35)15-10-11-19-16(12-15)13-20(44-19)29(38)41-26-24(33)22(31)21(30)23(32)25(26)34/h2-4,6-7,10-14,17,27H,5,8-9H2,1H3,(H,36,39)
• InChIKey: NNIMDUPOVWKNFW-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.53
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-[[[(1-cyclobutyloxy-1-oxopropan-2-yl)amino]-phenoxyphosphoryl]-fluoromethyl]-1-benzothiophene-2-carboxylate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-[[[(1-cyclobutyloxy-1-oxopropan-2-yl)amino]-phenoxyphosphoryl]-fluoromethyl]-1-benzothiophene-2-carboxylate (CID 178108613) is (2,3,4,5,6-pentafluorophenyl) 5-[[[(1-cyclobutyloxy-1-oxopropan-2-yl)amino]-phenoxyphosphoryl]-fluoromethyl]-1-benzothiophene-2-carboxylate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 5-[[[(1-cyclobutyloxy-1-oxopropan-2-yl)amino]-phenoxyphosphoryl]-fluoromethyl]-1-benzothiophene-2-carboxylate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 5-[[[(1-cyclobutyloxy-1-oxopropan-2-yl)amino]-phenoxyphosphoryl]-fluoromethyl]-1-benzothiophene-2-carboxylate is CC(NP(=O)(Oc1ccccc1)C(F)c1ccc2sc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)cc2c1)C(=O)OC1CCC1.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 5-[[[(1-cyclobutyloxy-1-oxopropan-2-yl)amino]-phenoxyphosphoryl]-fluoromethyl]-1-benzothiophene-2-carboxylate?

The InChIKey is NNIMDUPOVWKNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F6NO6PS/c1-14(28(37)40-17-8-5-9-17)36-43(39,42-18-6-3-2-4-7-18)27(35)15-10-11-19-16(12-15)13-20(44-19)29(38)41-26-24(33)22(31)21(30)23(32)25(26)34/h2-4,6-7,10-14,17,27H,5,8-9H2,1H3,(H,36,39).

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 5-[[[(1-cyclobutyloxy-1-oxopropan-2-yl)amino]-phenoxyphosphoryl]-fluoromethyl]-1-benzothiophene-2-carboxylate?

(2,3,4,5,6-pentafluorophenyl) 5-[[[(1-cyclobutyloxy-1-oxopropan-2-yl)amino]-phenoxyphosphoryl]-fluoromethyl]-1-benzothiophene-2-carboxylate has a molecular weight of 657.53 g/mol, XLogP of 8.13, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 5-[[[(1-cyclobutyloxy-1-oxopropan-2-yl)amino]-phenoxyphosphoryl]-fluoromethyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 178108613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).