3-[[1-benzofuran-2-ylmethoxy-(2,4-dimethylphenyl)phosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid

C28H23ClNO5PS — CID 59481699

IUPAC3-[[1-benzofuran-2-ylmethoxy-(2,4-dimethylphenyl)phosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid
SMILESCc1ccc(P(=O)(Nc2cc(-c3ccc(Cl)cc3)sc2C(=O)O)OCc2cc3ccccc3o2)c(C)c1
InChIInChI=1S/C28H23ClNO5PS/c1-17-7-12-25(18(2)13-17)36(33,34-16-22-14-20-5-3-4-6-24(20)35-22)30-23-15-26(37-27(23)28(31)32)19-8-10-21(29)11-9-19/h3-15H,16H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyLNTKFVZRGGKRAU-UHFFFAOYSA-N
MW551.99 g/mol
LogP8.28
Rot. Bonds8

About 3-[[1-benzofuran-2-ylmethoxy-(2,4-dimethylphenyl)phosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid

3-[[1-benzofuran-2-ylmethoxy-(2,4-dimethylphenyl)phosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid (PubChem CID 59481699) has the molecular formula C28H23ClNO5PS and a molecular weight of 551.99 g/mol. Its IUPAC name is 3-[[1-benzofuran-2-ylmethoxy-(2,4-dimethylphenyl)phosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[1-benzofuran-2-ylmethoxy-(2,4-dimethylphenyl)phosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid
PubChem CID59481699
Molecular FormulaC28H23ClNO5PS
Molecular Weight551.99 g/mol
Exact Mass551.07
IUPAC Name3-[[1-benzofuran-2-ylmethoxy-(2,4-dimethylphenyl)phosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid
SMILESCc1ccc(P(=O)(Nc2cc(-c3ccc(Cl)cc3)sc2C(=O)O)OCc2cc3ccccc3o2)c(C)c1
InChIInChI=1S/C28H23ClNO5PS/c1-17-7-12-25(18(2)13-17)36(33,34-16-22-14-20-5-3-4-6-24(20)35-22)30-23-15-26(37-27(23)28(31)32)19-8-10-21(29)11-9-19/h3-15H,16H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyLNTKFVZRGGKRAU-UHFFFAOYSA-N
XLogP8.28
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.99
LogP ≤ 58.28
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 3-[[1-benzofuran-2-ylmethoxy-(2,4-dimethylphenyl)phosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[[1-benzofuran-2-ylmethoxy-(2,4-dimethylphenyl)phosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid (CID 59481699) is 3-[[1-benzofuran-2-ylmethoxy-(2,4-dimethylphenyl)phosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[1-benzofuran-2-ylmethoxy-(2,4-dimethylphenyl)phosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[1-benzofuran-2-ylmethoxy-(2,4-dimethylphenyl)phosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid is Cc1ccc(P(=O)(Nc2cc(-c3ccc(Cl)cc3)sc2C(=O)O)OCc2cc3ccccc3o2)c(C)c1.
What is the InChIKey of 3-[[1-benzofuran-2-ylmethoxy-(2,4-dimethylphenyl)phosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid?
The InChIKey is LNTKFVZRGGKRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClNO5PS/c1-17-7-12-25(18(2)13-17)36(33,34-16-22-14-20-5-3-4-6-24(20)35-22)30-23-15-26(37-27(23)28(31)32)19-8-10-21(29)11-9-19/h3-15H,16H2,1-2H3,(H,30,33)(H,31,32).
What are the key properties of 3-[[1-benzofuran-2-ylmethoxy-(2,4-dimethylphenyl)phosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid?
3-[[1-benzofuran-2-ylmethoxy-(2,4-dimethylphenyl)phosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid has a molecular weight of 551.99 g/mol, XLogP of 8.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-benzofuran-2-ylmethoxy-(2,4-dimethylphenyl)phosphoryl]amino]-5-(4-chlorophenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 59481699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).