5-(1-benzofuran-2-yl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid

C22H20NO5PS — CID 59481734

IUPAC5-(1-benzofuran-2-yl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
SMILESCOP(=O)(Nc1cc(-c2cc3ccccc3o2)sc1C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C22H20NO5PS/c1-13-8-9-19(14(2)10-13)29(26,27-3)23-16-12-20(30-21(16)22(24)25)18-11-15-6-4-5-7-17(15)28-18/h4-12H,1-3H3,(H,23,26)(H,24,25)
InChIKeyXSIRCCMMAKPVIN-UHFFFAOYSA-N
MW441.45 g/mol
LogP6.05
Rot. Bonds6

About 5-(1-benzofuran-2-yl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid

5-(1-benzofuran-2-yl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid (PubChem CID 59481734) has the molecular formula C22H20NO5PS and a molecular weight of 441.45 g/mol. Its IUPAC name is 5-(1-benzofuran-2-yl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(1-benzofuran-2-yl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
PubChem CID59481734
Molecular FormulaC22H20NO5PS
Molecular Weight441.45 g/mol
Exact Mass441.08
IUPAC Name5-(1-benzofuran-2-yl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
SMILESCOP(=O)(Nc1cc(-c2cc3ccccc3o2)sc1C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C22H20NO5PS/c1-13-8-9-19(14(2)10-13)29(26,27-3)23-16-12-20(30-21(16)22(24)25)18-11-15-6-4-5-7-17(15)28-18/h4-12H,1-3H3,(H,23,26)(H,24,25)
InChIKeyXSIRCCMMAKPVIN-UHFFFAOYSA-N
XLogP6.05
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.45
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1-benzofuran-2-yl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(1-benzofuran-2-yl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid (CID 59481734) is 5-(1-benzofuran-2-yl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(1-benzofuran-2-yl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(1-benzofuran-2-yl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid is COP(=O)(Nc1cc(-c2cc3ccccc3o2)sc1C(=O)O)c1ccc(C)cc1C.
What is the InChIKey of 5-(1-benzofuran-2-yl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid?
The InChIKey is XSIRCCMMAKPVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20NO5PS/c1-13-8-9-19(14(2)10-13)29(26,27-3)23-16-12-20(30-21(16)22(24)25)18-11-15-6-4-5-7-17(15)28-18/h4-12H,1-3H3,(H,23,26)(H,24,25).
What are the key properties of 5-(1-benzofuran-2-yl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid?
5-(1-benzofuran-2-yl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid has a molecular weight of 441.45 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzofuran-2-yl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 59481734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).