5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(oxan-4-ylmethoxy)phosphoryl]amino]thiophene-2-carboxylic acid

C25H27ClNO5PS — CID 59481657

IUPAC5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(oxan-4-ylmethoxy)phosphoryl]amino]thiophene-2-carboxylic acid
SMILESCc1ccc(P(=O)(Nc2cc(-c3ccc(Cl)cc3)sc2C(=O)O)OCC2CCOCC2)c(C)c1
InChIInChI=1S/C25H27ClNO5PS/c1-16-3-8-22(17(2)13-16)33(30,32-15-18-9-11-31-12-10-18)27-21-14-23(34-24(21)25(28)29)19-4-6-20(26)7-5-19/h3-8,13-14,18H,9-12,15H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyNKCIBJVIDHHROJ-UHFFFAOYSA-N
MW519.99 g/mol
LogP6.76
Rot. Bonds8

About 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(oxan-4-ylmethoxy)phosphoryl]amino]thiophene-2-carboxylic acid

5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(oxan-4-ylmethoxy)phosphoryl]amino]thiophene-2-carboxylic acid (PubChem CID 59481657) has the molecular formula C25H27ClNO5PS and a molecular weight of 519.99 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(oxan-4-ylmethoxy)phosphoryl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(oxan-4-ylmethoxy)phosphoryl]amino]thiophene-2-carboxylic acid
PubChem CID59481657
Molecular FormulaC25H27ClNO5PS
Molecular Weight519.99 g/mol
Exact Mass519.10
IUPAC Name5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(oxan-4-ylmethoxy)phosphoryl]amino]thiophene-2-carboxylic acid
SMILESCc1ccc(P(=O)(Nc2cc(-c3ccc(Cl)cc3)sc2C(=O)O)OCC2CCOCC2)c(C)c1
InChIInChI=1S/C25H27ClNO5PS/c1-16-3-8-22(17(2)13-16)33(30,32-15-18-9-11-31-12-10-18)27-21-14-23(34-24(21)25(28)29)19-4-6-20(26)7-5-19/h3-8,13-14,18H,9-12,15H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyNKCIBJVIDHHROJ-UHFFFAOYSA-N
XLogP6.76
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.99
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(oxan-4-ylmethoxy)phosphoryl]amino]thiophene-2-carboxylic acid with MolForge

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Related Compounds

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
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
5-(4-Chlorophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]thiophene-2-carboxylic acid
CID 59481693
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
5-[4-(2-Cyclopropylethynyl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
CID 59481790
3-[[Butoxy-(2,4-dimethylphenyl)phosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid
CID 59481796
3-[[(4-Chloro-2-methylphenyl)-ethoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid
CID 59481819

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(oxan-4-ylmethoxy)phosphoryl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(oxan-4-ylmethoxy)phosphoryl]amino]thiophene-2-carboxylic acid (CID 59481657) is 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(oxan-4-ylmethoxy)phosphoryl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(oxan-4-ylmethoxy)phosphoryl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(oxan-4-ylmethoxy)phosphoryl]amino]thiophene-2-carboxylic acid is Cc1ccc(P(=O)(Nc2cc(-c3ccc(Cl)cc3)sc2C(=O)O)OCC2CCOCC2)c(C)c1.
What is the InChIKey of 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(oxan-4-ylmethoxy)phosphoryl]amino]thiophene-2-carboxylic acid?
The InChIKey is NKCIBJVIDHHROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClNO5PS/c1-16-3-8-22(17(2)13-16)33(30,32-15-18-9-11-31-12-10-18)27-21-14-23(34-24(21)25(28)29)19-4-6-20(26)7-5-19/h3-8,13-14,18H,9-12,15H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(oxan-4-ylmethoxy)phosphoryl]amino]thiophene-2-carboxylic acid?
5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(oxan-4-ylmethoxy)phosphoryl]amino]thiophene-2-carboxylic acid has a molecular weight of 519.99 g/mol, XLogP of 6.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(oxan-4-ylmethoxy)phosphoryl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 59481657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).