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

C24H27ClNO4PS — CID 59481600

IUPAC5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(3-methylbutoxy)phosphoryl]amino]thiophene-2-carboxylic acid
SMILESCc1ccc(P(=O)(Nc2cc(-c3ccc(Cl)cc3)sc2C(=O)O)OCCC(C)C)c(C)c1
InChIInChI=1S/C24H27ClNO4PS/c1-15(2)11-12-30-31(29,21-10-5-16(3)13-17(21)4)26-20-14-22(32-23(20)24(27)28)18-6-8-19(25)9-7-18/h5-10,13-15H,11-12H2,1-4H3,(H,26,29)(H,27,28)
InChIKeyZRZFQAKCVGHOEK-UHFFFAOYSA-N
MW491.98 g/mol
LogP7.38
Rot. Bonds9

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

5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(3-methylbutoxy)phosphoryl]amino]thiophene-2-carboxylic acid (PubChem CID 59481600) has the molecular formula C24H27ClNO4PS and a molecular weight of 491.98 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(3-methylbutoxy)phosphoryl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(3-methylbutoxy)phosphoryl]amino]thiophene-2-carboxylic acid
PubChem CID59481600
Molecular FormulaC24H27ClNO4PS
Molecular Weight491.98 g/mol
Exact Mass491.11
IUPAC Name5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(3-methylbutoxy)phosphoryl]amino]thiophene-2-carboxylic acid
SMILESCc1ccc(P(=O)(Nc2cc(-c3ccc(Cl)cc3)sc2C(=O)O)OCCC(C)C)c(C)c1
InChIInChI=1S/C24H27ClNO4PS/c1-15(2)11-12-30-31(29,21-10-5-16(3)13-17(21)4)26-20-14-22(32-23(20)24(27)28)18-6-8-19(25)9-7-18/h5-10,13-15H,11-12H2,1-4H3,(H,26,29)(H,27,28)
InChIKeyZRZFQAKCVGHOEK-UHFFFAOYSA-N
XLogP7.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.98
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(3-methylbutoxy)phosphoryl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(3-methylbutoxy)phosphoryl]amino]thiophene-2-carboxylic acid (CID 59481600) is 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(3-methylbutoxy)phosphoryl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(3-methylbutoxy)phosphoryl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(3-methylbutoxy)phosphoryl]amino]thiophene-2-carboxylic acid is Cc1ccc(P(=O)(Nc2cc(-c3ccc(Cl)cc3)sc2C(=O)O)OCCC(C)C)c(C)c1.
What is the InChIKey of 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(3-methylbutoxy)phosphoryl]amino]thiophene-2-carboxylic acid?
The InChIKey is ZRZFQAKCVGHOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClNO4PS/c1-15(2)11-12-30-31(29,21-10-5-16(3)13-17(21)4)26-20-14-22(32-23(20)24(27)28)18-6-8-19(25)9-7-18/h5-10,13-15H,11-12H2,1-4H3,(H,26,29)(H,27,28).
What are the key properties of 5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(3-methylbutoxy)phosphoryl]amino]thiophene-2-carboxylic acid?
5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-(3-methylbutoxy)phosphoryl]amino]thiophene-2-carboxylic acid has a molecular weight of 491.98 g/mol, XLogP of 7.38, 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)-(3-methylbutoxy)phosphoryl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 59481600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).