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

C28H24NO5PS — CID 59481635

IUPAC5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
SMILESCOP(=O)(Nc1cc(-c2ccc(-c3cc4ccccc4o3)cc2)sc1C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C28H24NO5PS/c1-17-8-13-25(18(2)14-17)35(32,33-3)29-22-16-26(36-27(22)28(30)31)20-11-9-19(10-12-20)24-15-21-6-4-5-7-23(21)34-24/h4-16H,1-3H3,(H,29,32)(H,30,31)
InChIKeyOTVNMWQZYDAHGR-UHFFFAOYSA-N
MW517.54 g/mol
LogP7.72
Rot. Bonds7

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

5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid (PubChem CID 59481635) has the molecular formula C28H24NO5PS and a molecular weight of 517.54 g/mol. Its IUPAC name is 5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
PubChem CID59481635
Molecular FormulaC28H24NO5PS
Molecular Weight517.54 g/mol
Exact Mass517.11
IUPAC Name5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
SMILESCOP(=O)(Nc1cc(-c2ccc(-c3cc4ccccc4o3)cc2)sc1C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C28H24NO5PS/c1-17-8-13-25(18(2)14-17)35(32,33-3)29-22-16-26(36-27(22)28(30)31)20-11-9-19(10-12-20)24-15-21-6-4-5-7-23(21)34-24/h4-16H,1-3H3,(H,29,32)(H,30,31)
InChIKeyOTVNMWQZYDAHGR-UHFFFAOYSA-N
XLogP7.72
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.54
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(1-Benzothiophen-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
CID 59481576
3-[[1-Benzofuran-2-ylmethoxy-(2,4-dimethylphenyl)phosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid
CID 59481699
5-[4-(1-Benzofuran-2-yl)phenyl]-3-[[(4-chloro-2-fluorophenyl)-ethoxyphosphoryl]amino]thiophene-2-carboxylic acid
CID 118486199
5-(Benzofuran-2-yl)-3-(o-tolylsulfonylamino)thiophene-2-carboxylic acid
CID 16074618
5-(Benzofuran-2-yl)-3-[(2,4-dimethylphenyl)sulfonylamino]thiophene-2-carboxylic acid
CID 16074796
Methyl 3-amino-5-(1-benzofuran-2-yl)-2-thiophenecarboxylate
CID 22902112
[5-[4-(1-Benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophen-2-yl]phosphonic acid
CID 59481598
5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-N-methylsulfonylthiophene-2-carboxamide
CID 59481631
5-(1-Benzofuran-2-yl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
CID 59481734
3-[[(2,4-Dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid
CID 59481745
5-[4-(1-benzofuran-2-yl)phenyl]-2-bis(phenylmethoxy)phosphoryl-N-[(2,4-dimethylphenyl)-methoxyphosphoryl]thiophen-3-amine
CID 59481776
5-[4-(1-benzofuran-2-yl)phenyl]-N-[(2,4-dimethylphenyl)-methoxyphosphoryl]-2-iodothiophen-3-amine
CID 59481844

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid (CID 59481635) is 5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid is COP(=O)(Nc1cc(-c2ccc(-c3cc4ccccc4o3)cc2)sc1C(=O)O)c1ccc(C)cc1C.
What is the InChIKey of 5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid?
The InChIKey is OTVNMWQZYDAHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24NO5PS/c1-17-8-13-25(18(2)14-17)35(32,33-3)29-22-16-26(36-27(22)28(30)31)20-11-9-19(10-12-20)24-15-21-6-4-5-7-23(21)34-24/h4-16H,1-3H3,(H,29,32)(H,30,31).
What are the key properties of 5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid?
5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid has a molecular weight of 517.54 g/mol, XLogP of 7.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 59481635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).