5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-[2-(4-fluorophenyl)ethoxy]phosphoryl]amino]thiophene-2-carboxylic acid

About 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-[2-(4-fluorophenyl)ethoxy]phosphoryl]amino]thiophene-2-carboxylic acid

5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-[2-(4-fluorophenyl)ethoxy]phosphoryl]amino]thiophene-2-carboxylic acid (PubChem CID 59481743) has the molecular formula C27H24ClFNO4PS and a molecular weight of 543.98 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-[2-(4-fluorophenyl)ethoxy]phosphoryl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name	5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-[2-(4-fluorophenyl)ethoxy]phosphoryl]amino]thiophene-2-carboxylic acid
PubChem CID	59481743
Molecular Formula	C27H24ClFNO4PS
Molecular Weight	543.98 g/mol
Exact Mass	543.08
IUPAC Name	5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-[2-(4-fluorophenyl)ethoxy]phosphoryl]amino]thiophene-2-carboxylic acid
SMILES	Cc1ccc(P(=O)(Nc2cc(-c3ccc(Cl)cc3)sc2C(=O)O)OCCc2ccc(F)cc2)c(C)c1
InChI	InChI=1S/C27H24ClFNO4PS/c1-17-3-12-24(18(2)15-17)35(33,34-14-13-19-4-10-22(29)11-5-19)30-23-16-25(36-26(23)27(31)32)20-6-8-21(28)9-7-20/h3-12,15-16H,13-14H2,1-2H3,(H,30,33)(H,31,32)
InChIKey	IAKKKHLNXVXOQK-UHFFFAOYSA-N
XLogP	7.71
TPSA	75.63 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	9
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.98
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-[2-(4-fluorophenyl)ethoxy]phosphoryl]amino]thiophene-2-carboxylic acid?

The IUPAC name of 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-[2-(4-fluorophenyl)ethoxy]phosphoryl]amino]thiophene-2-carboxylic acid (CID 59481743) is 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-[2-(4-fluorophenyl)ethoxy]phosphoryl]amino]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-[2-(4-fluorophenyl)ethoxy]phosphoryl]amino]thiophene-2-carboxylic acid?

The canonical SMILES for 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-[2-(4-fluorophenyl)ethoxy]phosphoryl]amino]thiophene-2-carboxylic acid is Cc1ccc(P(=O)(Nc2cc(-c3ccc(Cl)cc3)sc2C(=O)O)OCCc2ccc(F)cc2)c(C)c1.

What is the InChIKey of 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-[2-(4-fluorophenyl)ethoxy]phosphoryl]amino]thiophene-2-carboxylic acid?

The InChIKey is IAKKKHLNXVXOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFNO4PS/c1-17-3-12-24(18(2)15-17)35(33,34-14-13-19-4-10-22(29)11-5-19)30-23-16-25(36-26(23)27(31)32)20-6-8-21(28)9-7-20/h3-12,15-16H,13-14H2,1-2H3,(H,30,33)(H,31,32).

What are the key properties of 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-[2-(4-fluorophenyl)ethoxy]phosphoryl]amino]thiophene-2-carboxylic acid?

5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-[2-(4-fluorophenyl)ethoxy]phosphoryl]amino]thiophene-2-carboxylic acid has a molecular weight of 543.98 g/mol, XLogP of 7.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-[2-(4-fluorophenyl)ethoxy]phosphoryl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 59481743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).