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

C26H22NO4PS2 — CID 59481797

IUPAC3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(2-thiophen-3-ylethynyl)phenyl]thiophene-2-carboxylic acid
SMILESCOP(=O)(Nc1cc(-c2ccc(C#Cc3ccsc3)cc2)sc1C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C26H22NO4PS2/c1-17-4-11-23(18(2)14-17)32(30,31-3)27-22-15-24(34-25(22)26(28)29)21-9-7-19(8-10-21)5-6-20-12-13-33-16-20/h4,7-16H,1-3H3,(H,27,30)(H,28,29)
InChIKeyDIZORQWHXYUBAH-UHFFFAOYSA-N
MW507.57 g/mol
LogP6.77
Rot. Bonds6

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

3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(2-thiophen-3-ylethynyl)phenyl]thiophene-2-carboxylic acid (PubChem CID 59481797) has the molecular formula C26H22NO4PS2 and a molecular weight of 507.57 g/mol. Its IUPAC name is 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(2-thiophen-3-ylethynyl)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(2-thiophen-3-ylethynyl)phenyl]thiophene-2-carboxylic acid
PubChem CID59481797
Molecular FormulaC26H22NO4PS2
Molecular Weight507.57 g/mol
Exact Mass507.07
IUPAC Name3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(2-thiophen-3-ylethynyl)phenyl]thiophene-2-carboxylic acid
SMILESCOP(=O)(Nc1cc(-c2ccc(C#Cc3ccsc3)cc2)sc1C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C26H22NO4PS2/c1-17-4-11-23(18(2)14-17)32(30,31-3)27-22-15-24(34-25(22)26(28)29)21-9-7-19(8-10-21)5-6-20-12-13-33-16-20/h4,7-16H,1-3H3,(H,27,30)(H,28,29)
InChIKeyDIZORQWHXYUBAH-UHFFFAOYSA-N
XLogP6.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.57
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-thiophen-3-ylethynyl)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(2-thiophen-3-ylethynyl)phenyl]thiophene-2-carboxylic acid (CID 59481797) is 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(2-thiophen-3-ylethynyl)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(2-thiophen-3-ylethynyl)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(2-thiophen-3-ylethynyl)phenyl]thiophene-2-carboxylic acid is COP(=O)(Nc1cc(-c2ccc(C#Cc3ccsc3)cc2)sc1C(=O)O)c1ccc(C)cc1C.
What is the InChIKey of 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(2-thiophen-3-ylethynyl)phenyl]thiophene-2-carboxylic acid?
The InChIKey is DIZORQWHXYUBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22NO4PS2/c1-17-4-11-23(18(2)14-17)32(30,31-3)27-22-15-24(34-25(22)26(28)29)21-9-7-19(8-10-21)5-6-20-12-13-33-16-20/h4,7-16H,1-3H3,(H,27,30)(H,28,29).
What are the key properties of 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(2-thiophen-3-ylethynyl)phenyl]thiophene-2-carboxylic acid?
3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(2-thiophen-3-ylethynyl)phenyl]thiophene-2-carboxylic acid has a molecular weight of 507.57 g/mol, XLogP of 6.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(2-thiophen-3-ylethynyl)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 59481797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).