3-[[(4-chloro-2-methylphenyl)-methoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid

C19H16Cl2NO4PS — CID 59481676

IUPAC3-[[(4-chloro-2-methylphenyl)-methoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid
SMILESCOP(=O)(Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)O)c1ccc(Cl)cc1C
InChIInChI=1S/C19H16Cl2NO4PS/c1-11-9-14(21)7-8-16(11)27(25,26-2)22-15-10-17(28-18(15)19(23)24)12-3-5-13(20)6-4-12/h3-10H,1-2H3,(H,22,25)(H,23,24)
InChIKeyXNTXNYPFJHLMCU-UHFFFAOYSA-N
MW456.29 g/mol
LogP6.31
Rot. Bonds6

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

3-[[(4-chloro-2-methylphenyl)-methoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid (PubChem CID 59481676) has the molecular formula C19H16Cl2NO4PS and a molecular weight of 456.29 g/mol. Its IUPAC name is 3-[[(4-chloro-2-methylphenyl)-methoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(4-chloro-2-methylphenyl)-methoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid
PubChem CID59481676
Molecular FormulaC19H16Cl2NO4PS
Molecular Weight456.29 g/mol
Exact Mass454.99
IUPAC Name3-[[(4-chloro-2-methylphenyl)-methoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid
SMILESCOP(=O)(Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)O)c1ccc(Cl)cc1C
InChIInChI=1S/C19H16Cl2NO4PS/c1-11-9-14(21)7-8-16(11)27(25,26-2)22-15-10-17(28-18(15)19(23)24)12-3-5-13(20)6-4-12/h3-10H,1-2H3,(H,22,25)(H,23,24)
InChIKeyXNTXNYPFJHLMCU-UHFFFAOYSA-N
XLogP6.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.29
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate
CID 2777492
3-(4-Chloro-2-methyl-benzenesulfonylamino)-5-phenyl-thiophene-2-carboxylic acid
CID 503525
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
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-[[(4-chloro-2-methylphenyl)-methoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[[(4-chloro-2-methylphenyl)-methoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid (CID 59481676) is 3-[[(4-chloro-2-methylphenyl)-methoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(4-chloro-2-methylphenyl)-methoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(4-chloro-2-methylphenyl)-methoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid is COP(=O)(Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)O)c1ccc(Cl)cc1C.
What is the InChIKey of 3-[[(4-chloro-2-methylphenyl)-methoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid?
The InChIKey is XNTXNYPFJHLMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2NO4PS/c1-11-9-14(21)7-8-16(11)27(25,26-2)22-15-10-17(28-18(15)19(23)24)12-3-5-13(20)6-4-12/h3-10H,1-2H3,(H,22,25)(H,23,24).
What are the key properties of 3-[[(4-chloro-2-methylphenyl)-methoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid?
3-[[(4-chloro-2-methylphenyl)-methoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid has a molecular weight of 456.29 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-chloro-2-methylphenyl)-methoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 59481676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).