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

C21H19N2O4PS — CID 70853701

IUPAC5-(4-cyanophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
SMILESCOP(=O)(Nc1cc(-c2ccc(C#N)cc2)sc1C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C21H19N2O4PS/c1-13-4-9-18(14(2)10-13)28(26,27-3)23-17-11-19(29-20(17)21(24)25)16-7-5-15(12-22)6-8-16/h4-11H,1-3H3,(H,23,26)(H,24,25)
InChIKeyNNHKISNPNJYETP-UHFFFAOYSA-N
MW426.43 g/mol
LogP5.18
Rot. Bonds6

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

5-(4-cyanophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid (PubChem CID 70853701) has the molecular formula C21H19N2O4PS and a molecular weight of 426.43 g/mol. Its IUPAC name is 5-(4-cyanophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-cyanophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
PubChem CID70853701
Molecular FormulaC21H19N2O4PS
Molecular Weight426.43 g/mol
Exact Mass426.08
IUPAC Name5-(4-cyanophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
SMILESCOP(=O)(Nc1cc(-c2ccc(C#N)cc2)sc1C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C21H19N2O4PS/c1-13-4-9-18(14(2)10-13)28(26,27-3)23-17-11-19(29-20(17)21(24)25)16-7-5-15(12-22)6-8-16/h4-11H,1-3H3,(H,23,26)(H,24,25)
InChIKeyNNHKISNPNJYETP-UHFFFAOYSA-N
XLogP5.18
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.43
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-cyanophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-cyanophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid (CID 70853701) is 5-(4-cyanophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-cyanophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-cyanophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid is COP(=O)(Nc1cc(-c2ccc(C#N)cc2)sc1C(=O)O)c1ccc(C)cc1C.
What is the InChIKey of 5-(4-cyanophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid?
The InChIKey is NNHKISNPNJYETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N2O4PS/c1-13-4-9-18(14(2)10-13)28(26,27-3)23-17-11-19(29-20(17)21(24)25)16-7-5-15(12-22)6-8-16/h4-11H,1-3H3,(H,23,26)(H,24,25).
What are the key properties of 5-(4-cyanophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid?
5-(4-cyanophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid has a molecular weight of 426.43 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 70853701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).