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'}

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Related Compounds

5-(4-cyanophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
CID 70853701
3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]thiophene-2-carboxylic acid
CID 59481605
5-(4-chlorophenyl)-3-[[(2,4-dimethylphenyl)-pent-4-ynoxyphosphoryl]amino]thiophene-2-carboxylic acid
CID 89035046
3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-methoxy-3-pyridinyl)thiophene-2-carboxylic acid
CID 59481849
4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-phenyl-1,3-thiazole-5-carboxylic acid
CID 46899150
3-[[(2,4-dichlorophenyl)-methoxyphosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
CID 59481613
2-[4-(1-benzothiophen-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid
CID 46899072
3-[[2-(2,4-dimethylphenyl)-2-methoxyacetyl]amino]-5-phenylthiophene-2-carboxylic acid
CID 91024180
5-[4-(1-benzofuran-2-yl)phenyl]-N-[(2,4-dimethylphenyl)-methoxyphosphoryl]-2-iodothiophen-3-amine
CID 59481844
3-[[1-(2,4-dimethylphenyl)-1-methoxy-2-oxoethyl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid
CID 90950972
5-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid
CID 2757211
5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carboxylic acid
CID 118486195

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).