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

C20H18Cl2NO4PS — CID 59481819

IUPAC3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid
SMILESCCOP(=O)(Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)O)c1ccc(Cl)cc1C
InChIInChI=1S/C20H18Cl2NO4PS/c1-3-27-28(26,17-9-8-15(22)10-12(17)2)23-16-11-18(29-19(16)20(24)25)13-4-6-14(21)7-5-13/h4-11H,3H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyYEOYONMKXKEBOY-UHFFFAOYSA-N
MW470.31 g/mol
LogP6.70
Rot. Bonds7

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

3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid (PubChem CID 59481819) has the molecular formula C20H18Cl2NO4PS and a molecular weight of 470.31 g/mol. Its IUPAC name is 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid
PubChem CID59481819
Molecular FormulaC20H18Cl2NO4PS
Molecular Weight470.31 g/mol
Exact Mass469.01
IUPAC Name3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid
SMILESCCOP(=O)(Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)O)c1ccc(Cl)cc1C
InChIInChI=1S/C20H18Cl2NO4PS/c1-3-27-28(26,17-9-8-15(22)10-12(17)2)23-16-11-18(29-19(16)20(24)25)13-4-6-14(21)7-5-13/h4-11H,3H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyYEOYONMKXKEBOY-UHFFFAOYSA-N
XLogP6.70
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.31
LogP ≤ 56.70
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 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid (CID 59481819) is 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid is CCOP(=O)(Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)O)c1ccc(Cl)cc1C.
What is the InChIKey of 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid?
The InChIKey is YEOYONMKXKEBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2NO4PS/c1-3-27-28(26,17-9-8-15(22)10-12(17)2)23-16-11-18(29-19(16)20(24)25)13-4-6-14(21)7-5-13/h4-11H,3H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid?
3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid has a molecular weight of 470.31 g/mol, XLogP of 6.70, 7 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)-ethoxyphosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 59481819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).