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

C21H21FNO4PS — CID 59481750

IUPAC3-[[(2,4-dimethylphenyl)-ethoxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid
SMILESCCOP(=O)(Nc1cc(-c2ccc(F)cc2)sc1C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C21H21FNO4PS/c1-4-27-28(26,18-10-5-13(2)11-14(18)3)23-17-12-19(29-20(17)21(24)25)15-6-8-16(22)9-7-15/h5-12H,4H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyMPVGIWDCXODEMU-UHFFFAOYSA-N
MW433.44 g/mol
LogP5.84
Rot. Bonds7

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

3-[[(2,4-dimethylphenyl)-ethoxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid (PubChem CID 59481750) has the molecular formula C21H21FNO4PS and a molecular weight of 433.44 g/mol. Its IUPAC name is 3-[[(2,4-dimethylphenyl)-ethoxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(2,4-dimethylphenyl)-ethoxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid
PubChem CID59481750
Molecular FormulaC21H21FNO4PS
Molecular Weight433.44 g/mol
Exact Mass433.09
IUPAC Name3-[[(2,4-dimethylphenyl)-ethoxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid
SMILESCCOP(=O)(Nc1cc(-c2ccc(F)cc2)sc1C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C21H21FNO4PS/c1-4-27-28(26,18-10-5-13(2)11-14(18)3)23-17-12-19(29-20(17)21(24)25)15-6-8-16(22)9-7-15/h5-12H,4H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyMPVGIWDCXODEMU-UHFFFAOYSA-N
XLogP5.84
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.44
LogP ≤ 55.84
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
3-[[(2,4-Dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid
CID 59481621
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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,4-dimethylphenyl)-ethoxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[[(2,4-dimethylphenyl)-ethoxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid (CID 59481750) is 3-[[(2,4-dimethylphenyl)-ethoxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(2,4-dimethylphenyl)-ethoxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(2,4-dimethylphenyl)-ethoxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid is CCOP(=O)(Nc1cc(-c2ccc(F)cc2)sc1C(=O)O)c1ccc(C)cc1C.
What is the InChIKey of 3-[[(2,4-dimethylphenyl)-ethoxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid?
The InChIKey is MPVGIWDCXODEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FNO4PS/c1-4-27-28(26,18-10-5-13(2)11-14(18)3)23-17-12-19(29-20(17)21(24)25)15-6-8-16(22)9-7-15/h5-12H,4H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of 3-[[(2,4-dimethylphenyl)-ethoxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid?
3-[[(2,4-dimethylphenyl)-ethoxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid has a molecular weight of 433.44 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,4-dimethylphenyl)-ethoxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 59481750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).