N-[3-[(1R)-2-[2-[(2,3-dimethyl-1-benzothiophen-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide

C27H40N2O4S2Si — CID 69349379

About N-[3-[(1R)-2-[2-[(2,3-dimethyl-1-benzothiophen-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide

N-[3-[(1R)-2-[2-[(2,3-dimethyl-1-benzothiophen-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide (PubChem CID 69349379) has the molecular formula C27H40N2O4S2Si and a molecular weight of 548.85 g/mol. Its IUPAC name is N-[3-[(1R)-2-[2-[(2,3-dimethyl-1-benzothiophen-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[(1R)-2-[2-[(2,3-dimethyl-1-benzothiophen-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide
• PubChem CID: 69349379
• Molecular Formula: C27H40N2O4S2Si
• Molecular Weight: 548.85 g/mol
• Exact Mass: 548.22
• IUPAC Name: N-[3-[(1R)-2-[2-[(2,3-dimethyl-1-benzothiophen-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide
• SMILES: CC[Si](CC)(CC)O[C@@H](CNCCOc1ccc2c(C)c(C)sc2c1)c1cccc(NS(C)(=O)=O)c1
• InChI: InChI=1S/C27H40N2O4S2Si/c1-7-36(8-2,9-3)33-26(22-11-10-12-23(17-22)29-35(6,30)31)19-28-15-16-32-24-13-14-25-20(4)21(5)34-27(25)18-24/h10-14,17-18,26,28-29H,7-9,15-16,19H2,1-6H3/t26-/m0/s1
• InChIKey: PAOYLSRORIKOMV-SANMLTNESA-N
• XLogP: 6.62
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.85
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R)-2-[2-[(2,3-dimethyl-1-benzothiophen-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide?

The IUPAC name of N-[3-[(1R)-2-[2-[(2,3-dimethyl-1-benzothiophen-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide (CID 69349379) is N-[3-[(1R)-2-[2-[(2,3-dimethyl-1-benzothiophen-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[3-[(1R)-2-[2-[(2,3-dimethyl-1-benzothiophen-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[3-[(1R)-2-[2-[(2,3-dimethyl-1-benzothiophen-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide is CC[Si](CC)(CC)O[C@@H](CNCCOc1ccc2c(C)c(C)sc2c1)c1cccc(NS(C)(=O)=O)c1.

What is the InChIKey of N-[3-[(1R)-2-[2-[(2,3-dimethyl-1-benzothiophen-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide?

The InChIKey is PAOYLSRORIKOMV-SANMLTNESA-N. The full InChI is InChI=1S/C27H40N2O4S2Si/c1-7-36(8-2,9-3)33-26(22-11-10-12-23(17-22)29-35(6,30)31)19-28-15-16-32-24-13-14-25-20(4)21(5)34-27(25)18-24/h10-14,17-18,26,28-29H,7-9,15-16,19H2,1-6H3/t26-/m0/s1.

What are the key properties of N-[3-[(1R)-2-[2-[(2,3-dimethyl-1-benzothiophen-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide?

N-[3-[(1R)-2-[2-[(2,3-dimethyl-1-benzothiophen-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide has a molecular weight of 548.85 g/mol, XLogP of 6.62, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(1R)-2-[2-[(2,3-dimethyl-1-benzothiophen-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 69349379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).