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

C26H23FNO4PS — CID 59481842

IUPAC3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(2-fluorophenyl)phenyl]thiophene-2-carboxylic acid
SMILESCOP(=O)(Nc1cc(-c2ccc(-c3ccccc3F)cc2)sc1C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C26H23FNO4PS/c1-16-8-13-23(17(2)14-16)33(31,32-3)28-22-15-24(34-25(22)26(29)30)19-11-9-18(10-12-19)20-6-4-5-7-21(20)27/h4-15H,1-3H3,(H,28,31)(H,29,30)
InChIKeyGRCBEEIWFQXNRL-UHFFFAOYSA-N
MW495.51 g/mol
LogP7.11
Rot. Bonds7

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

3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(2-fluorophenyl)phenyl]thiophene-2-carboxylic acid (PubChem CID 59481842) has the molecular formula C26H23FNO4PS and a molecular weight of 495.51 g/mol. Its IUPAC name is 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(2-fluorophenyl)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(2-fluorophenyl)phenyl]thiophene-2-carboxylic acid
PubChem CID59481842
Molecular FormulaC26H23FNO4PS
Molecular Weight495.51 g/mol
Exact Mass495.11
IUPAC Name3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(2-fluorophenyl)phenyl]thiophene-2-carboxylic acid
SMILESCOP(=O)(Nc1cc(-c2ccc(-c3ccccc3F)cc2)sc1C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C26H23FNO4PS/c1-16-8-13-23(17(2)14-16)33(31,32-3)28-22-15-24(34-25(22)26(29)30)19-11-9-18(10-12-19)20-6-4-5-7-21(20)27/h4-15H,1-3H3,(H,28,31)(H,29,30)
InChIKeyGRCBEEIWFQXNRL-UHFFFAOYSA-N
XLogP7.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.51
LogP ≤ 57.11
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 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(2-fluorophenyl)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(2-fluorophenyl)phenyl]thiophene-2-carboxylic acid (CID 59481842) is 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(2-fluorophenyl)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(2-fluorophenyl)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(2-fluorophenyl)phenyl]thiophene-2-carboxylic acid is COP(=O)(Nc1cc(-c2ccc(-c3ccccc3F)cc2)sc1C(=O)O)c1ccc(C)cc1C.
What is the InChIKey of 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(2-fluorophenyl)phenyl]thiophene-2-carboxylic acid?
The InChIKey is GRCBEEIWFQXNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FNO4PS/c1-16-8-13-23(17(2)14-16)33(31,32-3)28-22-15-24(34-25(22)26(29)30)19-11-9-18(10-12-19)20-6-4-5-7-21(20)27/h4-15H,1-3H3,(H,28,31)(H,29,30).
What are the key properties of 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(2-fluorophenyl)phenyl]thiophene-2-carboxylic acid?
3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(2-fluorophenyl)phenyl]thiophene-2-carboxylic acid has a molecular weight of 495.51 g/mol, XLogP of 7.11, 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)-methoxyphosphoryl]amino]-5-[4-(2-fluorophenyl)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 59481842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).