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

C24H23ClNO4PS — CID 89035046

IUPAC5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-pent-4-ynoxyphosphoryl]amino]thiophene-2-carboxylic acid
SMILESC#CCCCOP(=O)(Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C24H23ClNO4PS/c1-4-5-6-13-30-31(29,21-12-7-16(2)14-17(21)3)26-20-15-22(32-23(20)24(27)28)18-8-10-19(25)11-9-18/h1,7-12,14-15H,5-6,13H2,2-3H3,(H,26,29)(H,27,28)
InChIKeyAPMOOYXFDWMYIW-UHFFFAOYSA-N
MW487.95 g/mol
LogP6.74
Rot. Bonds9

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

5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-pent-4-ynoxyphosphoryl]amino]thiophene-2-carboxylic acid (PubChem CID 89035046) has the molecular formula C24H23ClNO4PS and a molecular weight of 487.95 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-pent-4-ynoxyphosphoryl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-pent-4-ynoxyphosphoryl]amino]thiophene-2-carboxylic acid
PubChem CID89035046
Molecular FormulaC24H23ClNO4PS
Molecular Weight487.95 g/mol
Exact Mass487.08
IUPAC Name5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-pent-4-ynoxyphosphoryl]amino]thiophene-2-carboxylic acid
SMILESC#CCCCOP(=O)(Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C24H23ClNO4PS/c1-4-5-6-13-30-31(29,21-12-7-16(2)14-17(21)3)26-20-15-22(32-23(20)24(27)28)18-8-10-19(25)11-9-18/h1,7-12,14-15H,5-6,13H2,2-3H3,(H,26,29)(H,27,28)
InChIKeyAPMOOYXFDWMYIW-UHFFFAOYSA-N
XLogP6.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.95
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-chlorophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
CID 70853692
5-(4-cyanophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
CID 70853701
5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carboxylic acid
CID 118486195
3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]thiophene-2-carboxylic acid
CID 59481605
5-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid
CID 2757211
3-[[(2,4-dimethylphenyl)-ethoxyphosphoryl]methyl]-5-(4-methylphenyl)thiophene-2-carboxylic acid
CID 59481683
3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-methoxy-3-pyridinyl)thiophene-2-carboxylic acid
CID 59481849
3-[[(2,4-dichlorophenyl)-methoxyphosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
CID 59481613
3-[(2,6-difluorobenzoyl)amino]-5-(4-methylphenyl)thiophene-2-carboxylic acid
CID 53470422
3-[[(4-chlorophenyl)-methylphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid;3-[[(2,4-dimethylphenyl)-methylphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid;5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[[methyl-(4-methylphenyl)phosphoryl]methyl]thiophene-2-carboxylic acid
CID 161411989
3-[[2-(2,4-dimethylphenyl)-2-methoxyacetyl]amino]-5-phenylthiophene-2-carboxylic acid
CID 91024180
2-[4-(1-benzothiophen-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid
CID 46899072

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-pent-4-ynoxyphosphoryl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-pent-4-ynoxyphosphoryl]amino]thiophene-2-carboxylic acid (CID 89035046) is 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-pent-4-ynoxyphosphoryl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-pent-4-ynoxyphosphoryl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-pent-4-ynoxyphosphoryl]amino]thiophene-2-carboxylic acid is C#CCCCOP(=O)(Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)O)c1ccc(C)cc1C.
What is the InChIKey of 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-pent-4-ynoxyphosphoryl]amino]thiophene-2-carboxylic acid?
The InChIKey is APMOOYXFDWMYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClNO4PS/c1-4-5-6-13-30-31(29,21-12-7-16(2)14-17(21)3)26-20-15-22(32-23(20)24(27)28)18-8-10-19(25)11-9-18/h1,7-12,14-15H,5-6,13H2,2-3H3,(H,26,29)(H,27,28).
What are the key properties of 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-pent-4-ynoxyphosphoryl]amino]thiophene-2-carboxylic acid?
5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-pent-4-ynoxyphosphoryl]amino]thiophene-2-carboxylic acid has a molecular weight of 487.95 g/mol, XLogP of 6.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-pent-4-ynoxyphosphoryl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 89035046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).