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

C22H23ClNO5PS — CID 59481691

IUPAC5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(2-methoxyethoxy)phosphoryl]amino]thiophene-2-carboxylic acid
SMILESCOCCOP(=O)(Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C22H23ClNO5PS/c1-14-4-9-19(15(2)12-14)30(27,29-11-10-28-3)24-18-13-20(31-21(18)22(25)26)16-5-7-17(23)8-6-16/h4-9,12-13H,10-11H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyXZDUKZWMKICVTQ-UHFFFAOYSA-N
MW479.92 g/mol
LogP5.98
Rot. Bonds9

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

5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(2-methoxyethoxy)phosphoryl]amino]thiophene-2-carboxylic acid (PubChem CID 59481691) has the molecular formula C22H23ClNO5PS and a molecular weight of 479.92 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(2-methoxyethoxy)phosphoryl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(2-methoxyethoxy)phosphoryl]amino]thiophene-2-carboxylic acid
PubChem CID59481691
Molecular FormulaC22H23ClNO5PS
Molecular Weight479.92 g/mol
Exact Mass479.07
IUPAC Name5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(2-methoxyethoxy)phosphoryl]amino]thiophene-2-carboxylic acid
SMILESCOCCOP(=O)(Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C22H23ClNO5PS/c1-14-4-9-19(15(2)12-14)30(27,29-11-10-28-3)24-18-13-20(31-21(18)22(25)26)16-5-7-17(23)8-6-16/h4-9,12-13H,10-11H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyXZDUKZWMKICVTQ-UHFFFAOYSA-N
XLogP5.98
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.92
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-(2-methoxyethoxy)phosphoryl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(2-methoxyethoxy)phosphoryl]amino]thiophene-2-carboxylic acid (CID 59481691) is 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(2-methoxyethoxy)phosphoryl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(2-methoxyethoxy)phosphoryl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(2-methoxyethoxy)phosphoryl]amino]thiophene-2-carboxylic acid is COCCOP(=O)(Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)O)c1ccc(C)cc1C.
What is the InChIKey of 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(2-methoxyethoxy)phosphoryl]amino]thiophene-2-carboxylic acid?
The InChIKey is XZDUKZWMKICVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClNO5PS/c1-14-4-9-19(15(2)12-14)30(27,29-11-10-28-3)24-18-13-20(31-21(18)22(25)26)16-5-7-17(23)8-6-16/h4-9,12-13H,10-11H2,1-3H3,(H,24,27)(H,25,26).
What are the key properties of 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(2-methoxyethoxy)phosphoryl]amino]thiophene-2-carboxylic acid?
5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(2-methoxyethoxy)phosphoryl]amino]thiophene-2-carboxylic acid has a molecular weight of 479.92 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(2-methoxyethoxy)phosphoryl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 59481691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).