ethyl 6-ethyl-2-[[5-(2-fluorophenyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H24FNO4S — CID 18871602

About ethyl 6-ethyl-2-[[5-(2-fluorophenyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 6-ethyl-2-[[5-(2-fluorophenyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18871602) has the molecular formula C24H24FNO4S and a molecular weight of 441.52 g/mol. Its IUPAC name is ethyl 6-ethyl-2-[[5-(2-fluorophenyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-ethyl-2-[[5-(2-fluorophenyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 18871602
• Molecular Formula: C24H24FNO4S
• Molecular Weight: 441.52 g/mol
• Exact Mass: 441.14
• IUPAC Name: ethyl 6-ethyl-2-[[5-(2-fluorophenyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2ccc(-c3ccccc3F)o2)sc2c1CCC(CC)C2
• InChI: InChI=1S/C24H24FNO4S/c1-3-14-9-10-16-20(13-14)31-23(21(16)24(28)29-4-2)26-22(27)19-12-11-18(30-19)15-7-5-6-8-17(15)25/h5-8,11-12,14H,3-4,9-10,13H2,1-2H3,(H,26,27)
• InChIKey: ISOJPSFOGQCXRU-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 68.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.52
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethyl-2-[[5-(2-fluorophenyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 6-ethyl-2-[[5-(2-fluorophenyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18871602) is ethyl 6-ethyl-2-[[5-(2-fluorophenyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 6-ethyl-2-[[5-(2-fluorophenyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 6-ethyl-2-[[5-(2-fluorophenyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(-c3ccccc3F)o2)sc2c1CCC(CC)C2.

What is the InChIKey of ethyl 6-ethyl-2-[[5-(2-fluorophenyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is ISOJPSFOGQCXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO4S/c1-3-14-9-10-16-20(13-14)31-23(21(16)24(28)29-4-2)26-22(27)19-12-11-18(30-19)15-7-5-6-8-17(15)25/h5-8,11-12,14H,3-4,9-10,13H2,1-2H3,(H,26,27).

What are the key properties of ethyl 6-ethyl-2-[[5-(2-fluorophenyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 6-ethyl-2-[[5-(2-fluorophenyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 441.52 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-ethyl-2-[[5-(2-fluorophenyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18871602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).