3-[[(4-chloro-2-fluorophenyl)-methoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid

C18H13Cl2FNO4PS — CID 59481726

IUPAC3-[[(4-chloro-2-fluorophenyl)-methoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid
SMILESCOP(=O)(Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)O)c1ccc(Cl)cc1F
InChIInChI=1S/C18H13Cl2FNO4PS/c1-26-27(25,15-7-6-12(20)8-13(15)21)22-14-9-16(28-17(14)18(23)24)10-2-4-11(19)5-3-10/h2-9H,1H3,(H,22,25)(H,23,24)
InChIKeyJHEJFMJOZLLAAD-UHFFFAOYSA-N
MW460.25 g/mol
LogP6.14
Rot. Bonds6

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

3-[[(4-chloro-2-fluorophenyl)-methoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid (PubChem CID 59481726) has the molecular formula C18H13Cl2FNO4PS and a molecular weight of 460.25 g/mol. Its IUPAC name is 3-[[(4-chloro-2-fluorophenyl)-methoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(4-chloro-2-fluorophenyl)-methoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid
PubChem CID59481726
Molecular FormulaC18H13Cl2FNO4PS
Molecular Weight460.25 g/mol
Exact Mass458.97
IUPAC Name3-[[(4-chloro-2-fluorophenyl)-methoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid
SMILESCOP(=O)(Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)O)c1ccc(Cl)cc1F
InChIInChI=1S/C18H13Cl2FNO4PS/c1-26-27(25,15-7-6-12(20)8-13(15)21)22-14-9-16(28-17(14)18(23)24)10-2-4-11(19)5-3-10/h2-9H,1H3,(H,22,25)(H,23,24)
InChIKeyJHEJFMJOZLLAAD-UHFFFAOYSA-N
XLogP6.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.25
LogP ≤ 56.14
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

Methyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate
CID 2777492
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
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
5-[4-(2-Cyclopropylethynyl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
CID 59481790
3-[[Butoxy-(2,4-dimethylphenyl)phosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid
CID 59481796

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-chloro-2-fluorophenyl)-methoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[[(4-chloro-2-fluorophenyl)-methoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid (CID 59481726) is 3-[[(4-chloro-2-fluorophenyl)-methoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(4-chloro-2-fluorophenyl)-methoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(4-chloro-2-fluorophenyl)-methoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid is COP(=O)(Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)O)c1ccc(Cl)cc1F.
What is the InChIKey of 3-[[(4-chloro-2-fluorophenyl)-methoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid?
The InChIKey is JHEJFMJOZLLAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2FNO4PS/c1-26-27(25,15-7-6-12(20)8-13(15)21)22-14-9-16(28-17(14)18(23)24)10-2-4-11(19)5-3-10/h2-9H,1H3,(H,22,25)(H,23,24).
What are the key properties of 3-[[(4-chloro-2-fluorophenyl)-methoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid?
3-[[(4-chloro-2-fluorophenyl)-methoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid has a molecular weight of 460.25 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-chloro-2-fluorophenyl)-methoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 59481726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).