[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3-chloro-4-fluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid

C19H15Cl2FNO3PS — CID 68730569

About [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3-chloro-4-fluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid

[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3-chloro-4-fluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid (PubChem CID 68730569) has the molecular formula C19H15Cl2FNO3PS and a molecular weight of 458.28 g/mol. Its IUPAC name is [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3-chloro-4-fluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid.

Molecular Properties

• Compound Name: [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3-chloro-4-fluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
• PubChem CID: 68730569
• Molecular Formula: C19H15Cl2FNO3PS
• Molecular Weight: 458.28 g/mol
• Exact Mass: 456.99
• IUPAC Name: [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3-chloro-4-fluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
• SMILES: CP(=O)(O)C(C(=O)NC=Cc1ccc(F)c(Cl)c1)c1csc2ccc(Cl)cc12
• InChI: InChI=1S/C19H15Cl2FNO3PS/c1-27(25,26)18(14-10-28-17-5-3-12(20)9-13(14)17)19(24)23-7-6-11-2-4-16(22)15(21)8-11/h2-10,18H,1H3,(H,23,24)(H,25,26)
• InChIKey: DOKOWUARYHWRCT-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.28
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3-chloro-4-fluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid?

The IUPAC name of [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3-chloro-4-fluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid (CID 68730569) is [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3-chloro-4-fluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid.

What is the SMILES notation for [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3-chloro-4-fluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid?

The canonical SMILES for [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3-chloro-4-fluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid is CP(=O)(O)C(C(=O)NC=Cc1ccc(F)c(Cl)c1)c1csc2ccc(Cl)cc12.

What is the InChIKey of [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3-chloro-4-fluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid?

The InChIKey is DOKOWUARYHWRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2FNO3PS/c1-27(25,26)18(14-10-28-17-5-3-12(20)9-13(14)17)19(24)23-7-6-11-2-4-16(22)15(21)8-11/h2-10,18H,1H3,(H,23,24)(H,25,26).

What are the key properties of [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3-chloro-4-fluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid?

[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3-chloro-4-fluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid has a molecular weight of 458.28 g/mol, XLogP of 6.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3-chloro-4-fluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid is sourced from PubChem (CID 68730569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).