4-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]thiophene-2-carboxylic acid

C25H17F4NO4S — CID 90714718

About 4-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]thiophene-2-carboxylic acid

4-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]thiophene-2-carboxylic acid (PubChem CID 90714718) has the molecular formula C25H17F4NO4S and a molecular weight of 503.47 g/mol. Its IUPAC name is 4-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]thiophene-2-carboxylic acid
• PubChem CID: 90714718
• Molecular Formula: C25H17F4NO4S
• Molecular Weight: 503.47 g/mol
• Exact Mass: 503.08
• IUPAC Name: 4-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]thiophene-2-carboxylic acid
• SMILES: COc1ccc(-c2csc(C(=O)O)c2)cc1C(C(=O)c1ccc(C(F)(F)F)cc1F)c1ccc[nH]1
• InChI: InChI=1S/C25H17F4NO4S/c1-34-20-7-4-13(14-10-21(24(32)33)35-12-14)9-17(20)22(19-3-2-8-30-19)23(31)16-6-5-15(11-18(16)26)25(27,28)29/h2-12,22,30H,1H3,(H,32,33)
• InChIKey: SIZSBFHSIOOYPY-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 79.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.47
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]thiophene-2-carboxylic acid?

The IUPAC name of 4-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]thiophene-2-carboxylic acid (CID 90714718) is 4-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 4-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]thiophene-2-carboxylic acid?

The canonical SMILES for 4-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]thiophene-2-carboxylic acid is COc1ccc(-c2csc(C(=O)O)c2)cc1C(C(=O)c1ccc(C(F)(F)F)cc1F)c1ccc[nH]1.

What is the InChIKey of 4-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]thiophene-2-carboxylic acid?

The InChIKey is SIZSBFHSIOOYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F4NO4S/c1-34-20-7-4-13(14-10-21(24(32)33)35-12-14)9-17(20)22(19-3-2-8-30-19)23(31)16-6-5-15(11-18(16)26)25(27,28)29/h2-12,22,30H,1H3,(H,32,33).

What are the key properties of 4-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]thiophene-2-carboxylic acid?

4-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]thiophene-2-carboxylic acid has a molecular weight of 503.47 g/mol, XLogP of 6.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]-4-methoxyphenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 90714718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).