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

C25H24NO4PS — CID 59481790

IUPAC5-[4-(2-cyclopropylethynyl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
SMILESCOP(=O)(Nc1cc(-c2ccc(C#CC3CC3)cc2)sc1C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C25H24NO4PS/c1-16-4-13-22(17(2)14-16)31(29,30-3)26-21-15-23(32-24(21)25(27)28)20-11-9-19(10-12-20)8-7-18-5-6-18/h4,9-15,18H,5-6H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyTXTBERAUNSAOAL-UHFFFAOYSA-N
MW465.51 g/mol
LogP6.07
Rot. Bonds6

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

5-[4-(2-cyclopropylethynyl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid (PubChem CID 59481790) has the molecular formula C25H24NO4PS and a molecular weight of 465.51 g/mol. Its IUPAC name is 5-[4-(2-cyclopropylethynyl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(2-cyclopropylethynyl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
PubChem CID59481790
Molecular FormulaC25H24NO4PS
Molecular Weight465.51 g/mol
Exact Mass465.12
IUPAC Name5-[4-(2-cyclopropylethynyl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
SMILESCOP(=O)(Nc1cc(-c2ccc(C#CC3CC3)cc2)sc1C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C25H24NO4PS/c1-16-4-13-22(17(2)14-16)31(29,30-3)26-21-15-23(32-24(21)25(27)28)20-11-9-19(10-12-20)8-7-18-5-6-18/h4,9-15,18H,5-6H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyTXTBERAUNSAOAL-UHFFFAOYSA-N
XLogP6.07
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[4-(2-cyclopropylethynyl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid with MolForge

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Related Compounds

5-[4-(1-Benzothiophen-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
CID 59481576
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
3-[[(4-Chloro-2-fluorophenyl)-methoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid
CID 59481726
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
3-[[Butoxy-(2,4-dimethylphenyl)phosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid
CID 59481796
3-[[(2,4-Dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(2-thiophen-3-ylethynyl)phenyl]thiophene-2-carboxylic acid
CID 59481797

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-cyclopropylethynyl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-[4-(2-cyclopropylethynyl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid (CID 59481790) is 5-[4-(2-cyclopropylethynyl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-(2-cyclopropylethynyl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-(2-cyclopropylethynyl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid is COP(=O)(Nc1cc(-c2ccc(C#CC3CC3)cc2)sc1C(=O)O)c1ccc(C)cc1C.
What is the InChIKey of 5-[4-(2-cyclopropylethynyl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid?
The InChIKey is TXTBERAUNSAOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24NO4PS/c1-16-4-13-22(17(2)14-16)31(29,30-3)26-21-15-23(32-24(21)25(27)28)20-11-9-19(10-12-20)8-7-18-5-6-18/h4,9-15,18H,5-6H2,1-3H3,(H,26,29)(H,27,28).
What are the key properties of 5-[4-(2-cyclopropylethynyl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid?
5-[4-(2-cyclopropylethynyl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid has a molecular weight of 465.51 g/mol, XLogP of 6.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-cyclopropylethynyl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 59481790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).