N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-thiophen-2-ylbutanamide

C25H25NO3S — CID 42424370

About N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-thiophen-2-ylbutanamide

N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-thiophen-2-ylbutanamide (PubChem CID 42424370) has the molecular formula C25H25NO3S and a molecular weight of 419.55 g/mol. Its IUPAC name is N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-thiophen-2-ylbutanamide.

Molecular Properties

• Compound Name: N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-thiophen-2-ylbutanamide
• PubChem CID: 42424370
• Molecular Formula: C25H25NO3S
• Molecular Weight: 419.55 g/mol
• Exact Mass: 419.16
• IUPAC Name: N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-thiophen-2-ylbutanamide
• SMILES: CC(=O)c1ccccc1-c1ccc2c(c1)C[C@H](CNC(=O)CCCc1cccs1)O2
• InChI: InChI=1S/C25H25NO3S/c1-17(27)22-8-2-3-9-23(22)18-11-12-24-19(14-18)15-20(29-24)16-26-25(28)10-4-6-21-7-5-13-30-21/h2-3,5,7-9,11-14,20H,4,6,10,15-16H2,1H3,(H,26,28)/t20-/m1/s1
• InChIKey: OWXFQKNZOFWMES-HXUWFJFHSA-N
• XLogP: 5.06
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.55
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-thiophen-2-ylbutanamide?

The IUPAC name of N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-thiophen-2-ylbutanamide (CID 42424370) is N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-thiophen-2-ylbutanamide.

What is the SMILES notation for N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-thiophen-2-ylbutanamide?

The canonical SMILES for N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-thiophen-2-ylbutanamide is CC(=O)c1ccccc1-c1ccc2c(c1)C[C@H](CNC(=O)CCCc1cccs1)O2.

What is the InChIKey of N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-thiophen-2-ylbutanamide?

The InChIKey is OWXFQKNZOFWMES-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H25NO3S/c1-17(27)22-8-2-3-9-23(22)18-11-12-24-19(14-18)15-20(29-24)16-26-25(28)10-4-6-21-7-5-13-30-21/h2-3,5,7-9,11-14,20H,4,6,10,15-16H2,1H3,(H,26,28)/t20-/m1/s1.

What are the key properties of N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-thiophen-2-ylbutanamide?

N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-thiophen-2-ylbutanamide has a molecular weight of 419.55 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 42424370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).