5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-propan-2-yloxyphosphoryl]amino]thiophene-2-carboxylic acid

C22H23ClNO4PS — CID 59481831

IUPAC5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-propan-2-yloxyphosphoryl]amino]thiophene-2-carboxylic acid
SMILESCc1ccc(P(=O)(Nc2cc(-c3ccc(Cl)cc3)sc2C(=O)O)OC(C)C)c(C)c1
InChIInChI=1S/C22H23ClNO4PS/c1-13(2)28-29(27,19-10-5-14(3)11-15(19)4)24-18-12-20(30-21(18)22(25)26)16-6-8-17(23)9-7-16/h5-13H,1-4H3,(H,24,27)(H,25,26)
InChIKeySPYUMGKFPRRRLD-UHFFFAOYSA-N
MW463.92 g/mol
LogP6.74
Rot. Bonds7

About 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-propan-2-yloxyphosphoryl]amino]thiophene-2-carboxylic acid

5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-propan-2-yloxyphosphoryl]amino]thiophene-2-carboxylic acid (PubChem CID 59481831) has the molecular formula C22H23ClNO4PS and a molecular weight of 463.92 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-propan-2-yloxyphosphoryl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-propan-2-yloxyphosphoryl]amino]thiophene-2-carboxylic acid
PubChem CID59481831
Molecular FormulaC22H23ClNO4PS
Molecular Weight463.92 g/mol
Exact Mass463.08
IUPAC Name5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-propan-2-yloxyphosphoryl]amino]thiophene-2-carboxylic acid
SMILESCc1ccc(P(=O)(Nc2cc(-c3ccc(Cl)cc3)sc2C(=O)O)OC(C)C)c(C)c1
InChIInChI=1S/C22H23ClNO4PS/c1-13(2)28-29(27,19-10-5-14(3)11-15(19)4)24-18-12-20(30-21(18)22(25)26)16-6-8-17(23)9-7-16/h5-13H,1-4H3,(H,24,27)(H,25,26)
InChIKeySPYUMGKFPRRRLD-UHFFFAOYSA-N
XLogP6.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.92
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-propan-2-yloxyphosphoryl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-propan-2-yloxyphosphoryl]amino]thiophene-2-carboxylic acid (CID 59481831) is 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-propan-2-yloxyphosphoryl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-propan-2-yloxyphosphoryl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-propan-2-yloxyphosphoryl]amino]thiophene-2-carboxylic acid is Cc1ccc(P(=O)(Nc2cc(-c3ccc(Cl)cc3)sc2C(=O)O)OC(C)C)c(C)c1.
What is the InChIKey of 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-propan-2-yloxyphosphoryl]amino]thiophene-2-carboxylic acid?
The InChIKey is SPYUMGKFPRRRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClNO4PS/c1-13(2)28-29(27,19-10-5-14(3)11-15(19)4)24-18-12-20(30-21(18)22(25)26)16-6-8-17(23)9-7-16/h5-13H,1-4H3,(H,24,27)(H,25,26).
What are the key properties of 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-propan-2-yloxyphosphoryl]amino]thiophene-2-carboxylic acid?
5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-propan-2-yloxyphosphoryl]amino]thiophene-2-carboxylic acid has a molecular weight of 463.92 g/mol, XLogP of 6.74, 7 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)-propan-2-yloxyphosphoryl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 59481831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).