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

C20H19FNO4PS — CID 59481621

IUPAC3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid
SMILESCOP(=O)(Nc1cc(-c2ccc(F)cc2)sc1C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C20H19FNO4PS/c1-12-4-9-17(13(2)10-12)27(25,26-3)22-16-11-18(28-19(16)20(23)24)14-5-7-15(21)8-6-14/h4-11H,1-3H3,(H,22,25)(H,23,24)
InChIKeyRHLPZOQCCIGQLG-UHFFFAOYSA-N
MW419.41 g/mol
LogP5.45
Rot. Bonds6

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

3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid (PubChem CID 59481621) has the molecular formula C20H19FNO4PS and a molecular weight of 419.41 g/mol. Its IUPAC name is 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid
PubChem CID59481621
Molecular FormulaC20H19FNO4PS
Molecular Weight419.41 g/mol
Exact Mass419.08
IUPAC Name3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid
SMILESCOP(=O)(Nc1cc(-c2ccc(F)cc2)sc1C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C20H19FNO4PS/c1-12-4-9-17(13(2)10-12)27(25,26-3)22-16-11-18(28-19(16)20(23)24)14-5-7-15(21)8-6-14/h4-11H,1-3H3,(H,22,25)(H,23,24)
InChIKeyRHLPZOQCCIGQLG-UHFFFAOYSA-N
XLogP5.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.41
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-Fluorophenyl)-3-{[(4-methylphenyl)sulfonyl]amino}thiophene-2-carboxylic acid
CID 9543495
3-(2,4-Dimethyl-benzenesulfonylamino)-5-phenyl-thiophene-2-carboxylic acid
CID 503526
5-[4-(1-Benzothiophen-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
CID 59481576
5-(4-Chlorophenyl)-3-[[(2,4-dimethylphenyl)-(3-methylbutoxy)phosphoryl]amino]thiophene-2-carboxylic acid
CID 59481600
5-(4-Chlorophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
CID 59481641
5-(4-Chlorophenyl)-3-[[(2,4-dimethylphenyl)-(oxan-4-ylmethoxy)phosphoryl]amino]thiophene-2-carboxylic acid
CID 59481657
3-[[(4-Chloro-2-methylphenyl)-methoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid
CID 59481676
5-(4-Chlorophenyl)-3-[[(2,4-dimethylphenyl)-(2-methoxyethoxy)phosphoryl]amino]thiophene-2-carboxylic acid
CID 59481691
5-(4-Chlorophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]thiophene-2-carboxylic acid
CID 59481693
3-[[(4-Chloro-2-fluorophenyl)-methoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid
CID 59481726
5-(4-Chlorophenyl)-3-[[(2,4-dimethylphenyl)-[2-(4-fluorophenyl)ethoxy]phosphoryl]amino]thiophene-2-carboxylic acid
CID 59481743
5-(4-Chlorophenyl)-3-[[(2,4-dimethylphenyl)-propoxyphosphoryl]amino]thiophene-2-carboxylic acid
CID 59481759

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid (CID 59481621) is 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid is COP(=O)(Nc1cc(-c2ccc(F)cc2)sc1C(=O)O)c1ccc(C)cc1C.
What is the InChIKey of 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid?
The InChIKey is RHLPZOQCCIGQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FNO4PS/c1-12-4-9-17(13(2)10-12)27(25,26-3)22-16-11-18(28-19(16)20(23)24)14-5-7-15(21)8-6-14/h4-11H,1-3H3,(H,22,25)(H,23,24).
What are the key properties of 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid?
3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid has a molecular weight of 419.41 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 59481621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).