4-[[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-hydroxyphenyl]carbamoylamino]-5-methylthiophene-2,3-dicarboxylic acid

C22H17F3N2O8S — CID 175557464

About 4-[[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-hydroxyphenyl]carbamoylamino]-5-methylthiophene-2,3-dicarboxylic acid

4-[[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-hydroxyphenyl]carbamoylamino]-5-methylthiophene-2,3-dicarboxylic acid (PubChem CID 175557464) has the molecular formula C22H17F3N2O8S and a molecular weight of 526.45 g/mol. Its IUPAC name is 4-[[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-hydroxyphenyl]carbamoylamino]-5-methylthiophene-2,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-hydroxyphenyl]carbamoylamino]-5-methylthiophene-2,3-dicarboxylic acid
• PubChem CID: 175557464
• Molecular Formula: C22H17F3N2O8S
• Molecular Weight: 526.45 g/mol
• Exact Mass: 526.07
• IUPAC Name: 4-[[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-hydroxyphenyl]carbamoylamino]-5-methylthiophene-2,3-dicarboxylic acid
• SMILES: COc1ccc(F)c(F)c1COc1cc(NC(=O)Nc2c(C)sc(C(=O)O)c2C(=O)O)c(F)cc1O
• InChI: InChI=1S/C22H17F3N2O8S/c1-8-18(16(20(29)30)19(36-8)21(31)32)27-22(33)26-12-6-15(13(28)5-11(12)24)35-7-9-14(34-2)4-3-10(23)17(9)25/h3-6,28H,7H2,1-2H3,(H,29,30)(H,31,32)(H2,26,27,33)
• InChIKey: DWUPSAMKQWIQAI-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 154.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.45
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-hydroxyphenyl]carbamoylamino]-5-methylthiophene-2,3-dicarboxylic acid?

The IUPAC name of 4-[[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-hydroxyphenyl]carbamoylamino]-5-methylthiophene-2,3-dicarboxylic acid (CID 175557464) is 4-[[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-hydroxyphenyl]carbamoylamino]-5-methylthiophene-2,3-dicarboxylic acid.

What is the SMILES notation for 4-[[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-hydroxyphenyl]carbamoylamino]-5-methylthiophene-2,3-dicarboxylic acid?

The canonical SMILES for 4-[[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-hydroxyphenyl]carbamoylamino]-5-methylthiophene-2,3-dicarboxylic acid is COc1ccc(F)c(F)c1COc1cc(NC(=O)Nc2c(C)sc(C(=O)O)c2C(=O)O)c(F)cc1O.

What is the InChIKey of 4-[[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-hydroxyphenyl]carbamoylamino]-5-methylthiophene-2,3-dicarboxylic acid?

The InChIKey is DWUPSAMKQWIQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O8S/c1-8-18(16(20(29)30)19(36-8)21(31)32)27-22(33)26-12-6-15(13(28)5-11(12)24)35-7-9-14(34-2)4-3-10(23)17(9)25/h3-6,28H,7H2,1-2H3,(H,29,30)(H,31,32)(H2,26,27,33).

What are the key properties of 4-[[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-hydroxyphenyl]carbamoylamino]-5-methylthiophene-2,3-dicarboxylic acid?

4-[[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-hydroxyphenyl]carbamoylamino]-5-methylthiophene-2,3-dicarboxylic acid has a molecular weight of 526.45 g/mol, XLogP of 4.81, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-hydroxyphenyl]carbamoylamino]-5-methylthiophene-2,3-dicarboxylic acid is sourced from PubChem (CID 175557464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).