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

C23H25ClNO4PS — CID 59481796

IUPAC3-[[butoxy-(2,4-dimethylphenyl)phosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid
SMILESCCCCOP(=O)(Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C23H25ClNO4PS/c1-4-5-12-29-30(28,20-11-6-15(2)13-16(20)3)25-19-14-21(31-22(19)23(26)27)17-7-9-18(24)10-8-17/h6-11,13-14H,4-5,12H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyVOASUXXPBSHBFG-UHFFFAOYSA-N
MW477.95 g/mol
LogP7.13
Rot. Bonds9

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

3-[[butoxy-(2,4-dimethylphenyl)phosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid (PubChem CID 59481796) has the molecular formula C23H25ClNO4PS and a molecular weight of 477.95 g/mol. Its IUPAC name is 3-[[butoxy-(2,4-dimethylphenyl)phosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[butoxy-(2,4-dimethylphenyl)phosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid
PubChem CID59481796
Molecular FormulaC23H25ClNO4PS
Molecular Weight477.95 g/mol
Exact Mass477.09
IUPAC Name3-[[butoxy-(2,4-dimethylphenyl)phosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid
SMILESCCCCOP(=O)(Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C23H25ClNO4PS/c1-4-5-12-29-30(28,20-11-6-15(2)13-16(20)3)25-19-14-21(31-22(19)23(26)27)17-7-9-18(24)10-8-17/h6-11,13-14H,4-5,12H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyVOASUXXPBSHBFG-UHFFFAOYSA-N
XLogP7.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.95
LogP ≤ 57.13
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'}

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Related Compounds

Methyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate
CID 2777492
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[[butoxy-(2,4-dimethylphenyl)phosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[[butoxy-(2,4-dimethylphenyl)phosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid (CID 59481796) is 3-[[butoxy-(2,4-dimethylphenyl)phosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[butoxy-(2,4-dimethylphenyl)phosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[butoxy-(2,4-dimethylphenyl)phosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid is CCCCOP(=O)(Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)O)c1ccc(C)cc1C.
What is the InChIKey of 3-[[butoxy-(2,4-dimethylphenyl)phosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid?
The InChIKey is VOASUXXPBSHBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClNO4PS/c1-4-5-12-29-30(28,20-11-6-15(2)13-16(20)3)25-19-14-21(31-22(19)23(26)27)17-7-9-18(24)10-8-17/h6-11,13-14H,4-5,12H2,1-3H3,(H,25,28)(H,26,27).
What are the key properties of 3-[[butoxy-(2,4-dimethylphenyl)phosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid?
3-[[butoxy-(2,4-dimethylphenyl)phosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid has a molecular weight of 477.95 g/mol, XLogP of 7.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[butoxy-(2,4-dimethylphenyl)phosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 59481796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).