2-(1-benzofuran-2-carbonylamino)-4-[(E)-2-(4-fluorophenyl)ethenyl]thiophene-3-carboxylic acid

C22H14FNO4S — CID 67204532

About 2-(1-benzofuran-2-carbonylamino)-4-[(E)-2-(4-fluorophenyl)ethenyl]thiophene-3-carboxylic acid

2-(1-benzofuran-2-carbonylamino)-4-[(E)-2-(4-fluorophenyl)ethenyl]thiophene-3-carboxylic acid (PubChem CID 67204532) has the molecular formula C22H14FNO4S and a molecular weight of 407.42 g/mol. Its IUPAC name is 2-(1-benzofuran-2-carbonylamino)-4-[(E)-2-(4-fluorophenyl)ethenyl]thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-carbonylamino)-4-[(E)-2-(4-fluorophenyl)ethenyl]thiophene-3-carboxylic acid
• PubChem CID: 67204532
• Molecular Formula: C22H14FNO4S
• Molecular Weight: 407.42 g/mol
• Exact Mass: 407.06
• IUPAC Name: 2-(1-benzofuran-2-carbonylamino)-4-[(E)-2-(4-fluorophenyl)ethenyl]thiophene-3-carboxylic acid
• SMILES: O=C(Nc1scc(/C=C/c2ccc(F)cc2)c1C(=O)O)c1cc2ccccc2o1
• InChI: InChI=1S/C22H14FNO4S/c23-16-9-6-13(7-10-16)5-8-15-12-29-21(19(15)22(26)27)24-20(25)18-11-14-3-1-2-4-17(14)28-18/h1-12H,(H,24,25)(H,26,27)/b8-5+
• InChIKey: FWYGZFTYJHBYAA-VMPITWQZSA-N
• XLogP: 5.75
• TPSA: 79.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.42
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-carbonylamino)-4-[(E)-2-(4-fluorophenyl)ethenyl]thiophene-3-carboxylic acid?

The IUPAC name of 2-(1-benzofuran-2-carbonylamino)-4-[(E)-2-(4-fluorophenyl)ethenyl]thiophene-3-carboxylic acid (CID 67204532) is 2-(1-benzofuran-2-carbonylamino)-4-[(E)-2-(4-fluorophenyl)ethenyl]thiophene-3-carboxylic acid.

What is the SMILES notation for 2-(1-benzofuran-2-carbonylamino)-4-[(E)-2-(4-fluorophenyl)ethenyl]thiophene-3-carboxylic acid?

The canonical SMILES for 2-(1-benzofuran-2-carbonylamino)-4-[(E)-2-(4-fluorophenyl)ethenyl]thiophene-3-carboxylic acid is O=C(Nc1scc(/C=C/c2ccc(F)cc2)c1C(=O)O)c1cc2ccccc2o1.

What is the InChIKey of 2-(1-benzofuran-2-carbonylamino)-4-[(E)-2-(4-fluorophenyl)ethenyl]thiophene-3-carboxylic acid?

The InChIKey is FWYGZFTYJHBYAA-VMPITWQZSA-N. The full InChI is InChI=1S/C22H14FNO4S/c23-16-9-6-13(7-10-16)5-8-15-12-29-21(19(15)22(26)27)24-20(25)18-11-14-3-1-2-4-17(14)28-18/h1-12H,(H,24,25)(H,26,27)/b8-5+.

What are the key properties of 2-(1-benzofuran-2-carbonylamino)-4-[(E)-2-(4-fluorophenyl)ethenyl]thiophene-3-carboxylic acid?

2-(1-benzofuran-2-carbonylamino)-4-[(E)-2-(4-fluorophenyl)ethenyl]thiophene-3-carboxylic acid has a molecular weight of 407.42 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-carbonylamino)-4-[(E)-2-(4-fluorophenyl)ethenyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 67204532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).