3-acetamido-N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide

C20H21FN2O4S — CID 42370137

About 3-acetamido-N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide

3-acetamido-N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide (PubChem CID 42370137) has the molecular formula C20H21FN2O4S and a molecular weight of 404.46 g/mol. Its IUPAC name is 3-acetamido-N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide.

Molecular Properties

• Compound Name: 3-acetamido-N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
• PubChem CID: 42370137
• Molecular Formula: C20H21FN2O4S
• Molecular Weight: 404.46 g/mol
• Exact Mass: 404.12
• IUPAC Name: 3-acetamido-N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
• SMILES: CC(=O)NCCC(=O)NC[C@@H]1Cc2cc(F)cc(-c3ccc(C(C)=O)s3)c2O1
• InChI: InChI=1S/C20H21FN2O4S/c1-11(24)17-3-4-18(28-17)16-9-14(21)7-13-8-15(27-20(13)16)10-23-19(26)5-6-22-12(2)25/h3-4,7,9,15H,5-6,8,10H2,1-2H3,(H,22,25)(H,23,26)/t15-/m0/s1
• InChIKey: NDTLFMPDGXOLGE-HNNXBMFYSA-N
• XLogP: 2.70
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.46
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide?

The IUPAC name of 3-acetamido-N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide (CID 42370137) is 3-acetamido-N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide.

What is the SMILES notation for 3-acetamido-N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide?

The canonical SMILES for 3-acetamido-N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide is CC(=O)NCCC(=O)NC[C@@H]1Cc2cc(F)cc(-c3ccc(C(C)=O)s3)c2O1.

What is the InChIKey of 3-acetamido-N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide?

The InChIKey is NDTLFMPDGXOLGE-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21FN2O4S/c1-11(24)17-3-4-18(28-17)16-9-14(21)7-13-8-15(27-20(13)16)10-23-19(26)5-6-22-12(2)25/h3-4,7,9,15H,5-6,8,10H2,1-2H3,(H,22,25)(H,23,26)/t15-/m0/s1.

What are the key properties of 3-acetamido-N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide?

3-acetamido-N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide has a molecular weight of 404.46 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetamido-N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide is sourced from PubChem (CID 42370137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).