N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyridin-4-ylsulfanylacetamide

C25H23FN2O3S — CID 26278820

About N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyridin-4-ylsulfanylacetamide

N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyridin-4-ylsulfanylacetamide (PubChem CID 26278820) has the molecular formula C25H23FN2O3S and a molecular weight of 450.54 g/mol. Its IUPAC name is N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyridin-4-ylsulfanylacetamide.

Molecular Properties

• Compound Name: N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyridin-4-ylsulfanylacetamide
• PubChem CID: 26278820
• Molecular Formula: C25H23FN2O3S
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.14
• IUPAC Name: N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyridin-4-ylsulfanylacetamide
• SMILES: CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@H](CNC(=O)CSc2ccncc2)C3)c1
• InChI: InChI=1S/C25H23FN2O3S/c1-15-9-18-11-19(13-28-24(30)14-32-20-5-7-27-8-6-20)31-25(18)22(10-15)21-12-17(16(2)29)3-4-23(21)26/h3-10,12,19H,11,13-14H2,1-2H3,(H,28,30)/t19-/m0/s1
• InChIKey: CAZWVNGTBIHCAZ-IBGZPJMESA-N
• XLogP: 4.61
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyridin-4-ylsulfanylacetamide?

The IUPAC name of N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyridin-4-ylsulfanylacetamide (CID 26278820) is N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyridin-4-ylsulfanylacetamide.

What is the SMILES notation for N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyridin-4-ylsulfanylacetamide?

The canonical SMILES for N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyridin-4-ylsulfanylacetamide is CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@H](CNC(=O)CSc2ccncc2)C3)c1.

What is the InChIKey of N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyridin-4-ylsulfanylacetamide?

The InChIKey is CAZWVNGTBIHCAZ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H23FN2O3S/c1-15-9-18-11-19(13-28-24(30)14-32-20-5-7-27-8-6-20)31-25(18)22(10-15)21-12-17(16(2)29)3-4-23(21)26/h3-10,12,19H,11,13-14H2,1-2H3,(H,28,30)/t19-/m0/s1.

What are the key properties of N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyridin-4-ylsulfanylacetamide?

N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyridin-4-ylsulfanylacetamide has a molecular weight of 450.54 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyridin-4-ylsulfanylacetamide is sourced from PubChem (CID 26278820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).