N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide

C21H28N2O5S2 — CID 29477015

About N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide

N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide (PubChem CID 29477015) has the molecular formula C21H28N2O5S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide.

Molecular Properties

• Compound Name: N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide
• PubChem CID: 29477015
• Molecular Formula: C21H28N2O5S2
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.14
• IUPAC Name: N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide
• SMILES: CCOc1cc2c(cc1CNC(=O)CCCN(C)S(=O)(=O)c1cccs1)O[C@H](C)C2
• InChI: InChI=1S/C21H28N2O5S2/c1-4-27-18-12-16-11-15(2)28-19(16)13-17(18)14-22-20(24)7-5-9-23(3)30(25,26)21-8-6-10-29-21/h6,8,10,12-13,15H,4-5,7,9,11,14H2,1-3H3,(H,22,24)/t15-/m1/s1
• InChIKey: OESRCZIYWNEQDJ-OAHLLOKOSA-N
• XLogP: 3.19
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide?

The IUPAC name of N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide (CID 29477015) is N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide.

What is the SMILES notation for N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide?

The canonical SMILES for N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide is CCOc1cc2c(cc1CNC(=O)CCCN(C)S(=O)(=O)c1cccs1)O[C@H](C)C2.

What is the InChIKey of N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide?

The InChIKey is OESRCZIYWNEQDJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H28N2O5S2/c1-4-27-18-12-16-11-15(2)28-19(16)13-17(18)14-22-20(24)7-5-9-23(3)30(25,26)21-8-6-10-29-21/h6,8,10,12-13,15H,4-5,7,9,11,14H2,1-3H3,(H,22,24)/t15-/m1/s1.

What are the key properties of N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide?

N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide has a molecular weight of 452.60 g/mol, XLogP of 3.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide is sourced from PubChem (CID 29477015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).