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

C20H19ClNO4PS — CID 70853692

IUPAC5-(3-chlorophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
SMILESCOP(=O)(Nc1cc(-c2cccc(Cl)c2)sc1C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C20H19ClNO4PS/c1-12-7-8-17(13(2)9-12)27(25,26-3)22-16-11-18(28-19(16)20(23)24)14-5-4-6-15(21)10-14/h4-11H,1-3H3,(H,22,25)(H,23,24)
InChIKeyMVCQMAVDQBSHHQ-UHFFFAOYSA-N
MW435.87 g/mol
LogP5.96
Rot. Bonds6

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

5-(3-chlorophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid (PubChem CID 70853692) has the molecular formula C20H19ClNO4PS and a molecular weight of 435.87 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-chlorophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
PubChem CID70853692
Molecular FormulaC20H19ClNO4PS
Molecular Weight435.87 g/mol
Exact Mass435.05
IUPAC Name5-(3-chlorophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
SMILESCOP(=O)(Nc1cc(-c2cccc(Cl)c2)sc1C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C20H19ClNO4PS/c1-12-7-8-17(13(2)9-12)27(25,26-3)22-16-11-18(28-19(16)20(23)24)14-5-4-6-15(21)10-14/h4-11H,1-3H3,(H,22,25)(H,23,24)
InChIKeyMVCQMAVDQBSHHQ-UHFFFAOYSA-N
XLogP5.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.87
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(3-chlorophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid (CID 70853692) is 5-(3-chlorophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3-chlorophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3-chlorophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid is COP(=O)(Nc1cc(-c2cccc(Cl)c2)sc1C(=O)O)c1ccc(C)cc1C.
What is the InChIKey of 5-(3-chlorophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid?
The InChIKey is MVCQMAVDQBSHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClNO4PS/c1-12-7-8-17(13(2)9-12)27(25,26-3)22-16-11-18(28-19(16)20(23)24)14-5-4-6-15(21)10-14/h4-11H,1-3H3,(H,22,25)(H,23,24).
What are the key properties of 5-(3-chlorophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid?
5-(3-chlorophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid has a molecular weight of 435.87 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 70853692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).