[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3-chloro-4-fluorophenyl)ethenyl]amino]-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid

About [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3-chloro-4-fluorophenyl)ethenyl]amino]-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid

[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3-chloro-4-fluorophenyl)ethenyl]amino]-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid (PubChem CID 140587379) has the molecular formula C24H23Cl2FNO6PS and a molecular weight of 574.39 g/mol. Its IUPAC name is [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3-chloro-4-fluorophenyl)ethenyl]amino]-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid.

Molecular Properties

Compound Name	[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3-chloro-4-fluorophenyl)ethenyl]amino]-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
PubChem CID	140587379
Molecular Formula	C24H23Cl2FNO6PS
Molecular Weight	574.39 g/mol
Exact Mass	573.03
IUPAC Name	[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3-chloro-4-fluorophenyl)ethenyl]amino]-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
SMILES	CC(C)(C)C(=O)OCOP(=O)(O)C(C(=O)N/C=C/c1ccc(F)c(Cl)c1)c1csc2ccc(Cl)cc12
InChI	InChI=1S/C24H23Cl2FNO6PS/c1-24(2,3)23(30)33-13-34-35(31,32)21(17-12-36-20-7-5-15(25)11-16(17)20)22(29)28-9-8-14-4-6-19(27)18(26)10-14/h4-12,21H,13H2,1-3H3,(H,28,29)(H,31,32)/b9-8+
InChIKey	SQHPFPRLWRVEJZ-CMDGGOBGSA-N
XLogP	6.92
TPSA	101.93 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.39
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3-chloro-4-fluorophenyl)ethenyl]amino]-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?

The IUPAC name of [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3-chloro-4-fluorophenyl)ethenyl]amino]-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid (CID 140587379) is [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3-chloro-4-fluorophenyl)ethenyl]amino]-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid.

What is the SMILES notation for [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3-chloro-4-fluorophenyl)ethenyl]amino]-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?

The canonical SMILES for [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3-chloro-4-fluorophenyl)ethenyl]amino]-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid is CC(C)(C)C(=O)OCOP(=O)(O)C(C(=O)N/C=C/c1ccc(F)c(Cl)c1)c1csc2ccc(Cl)cc12.

What is the InChIKey of [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3-chloro-4-fluorophenyl)ethenyl]amino]-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?

The InChIKey is SQHPFPRLWRVEJZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H23Cl2FNO6PS/c1-24(2,3)23(30)33-13-34-35(31,32)21(17-12-36-20-7-5-15(25)11-16(17)20)22(29)28-9-8-14-4-6-19(27)18(26)10-14/h4-12,21H,13H2,1-3H3,(H,28,29)(H,31,32)/b9-8+.

What are the key properties of [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3-chloro-4-fluorophenyl)ethenyl]amino]-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?

[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3-chloro-4-fluorophenyl)ethenyl]amino]-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid has a molecular weight of 574.39 g/mol, XLogP of 6.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3-chloro-4-fluorophenyl)ethenyl]amino]-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid is sourced from PubChem (CID 140587379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).