N-[2-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenoxy]ethyl]-3-hydroxypropanamide

C28H39NO4S — CID 11851638

About N-[2-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenoxy]ethyl]-3-hydroxypropanamide

N-[2-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenoxy]ethyl]-3-hydroxypropanamide (PubChem CID 11851638) has the molecular formula C28H39NO4S and a molecular weight of 485.69 g/mol. Its IUPAC name is N-[2-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenoxy]ethyl]-3-hydroxypropanamide.

Molecular Properties

• Compound Name: N-[2-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenoxy]ethyl]-3-hydroxypropanamide
• PubChem CID: 11851638
• Molecular Formula: C28H39NO4S
• Molecular Weight: 485.69 g/mol
• Exact Mass: 485.26
• IUPAC Name: N-[2-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenoxy]ethyl]-3-hydroxypropanamide
• SMILES: CCc1sc(C(=O)CCc2cc(C)c(OCCNC(=O)CCO)c(C)c2)c2c1CC(C)(C)CC2
• InChI: InChI=1S/C28H39NO4S/c1-6-24-22-17-28(4,5)11-9-21(22)27(34-24)23(31)8-7-20-15-18(2)26(19(3)16-20)33-14-12-29-25(32)10-13-30/h15-16,30H,6-14,17H2,1-5H3,(H,29,32)
• InChIKey: ARLYOLQNSPNVBJ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.69
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenoxy]ethyl]-3-hydroxypropanamide?

The IUPAC name of N-[2-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenoxy]ethyl]-3-hydroxypropanamide (CID 11851638) is N-[2-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenoxy]ethyl]-3-hydroxypropanamide.

What is the SMILES notation for N-[2-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenoxy]ethyl]-3-hydroxypropanamide?

The canonical SMILES for N-[2-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenoxy]ethyl]-3-hydroxypropanamide is CCc1sc(C(=O)CCc2cc(C)c(OCCNC(=O)CCO)c(C)c2)c2c1CC(C)(C)CC2.

What is the InChIKey of N-[2-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenoxy]ethyl]-3-hydroxypropanamide?

The InChIKey is ARLYOLQNSPNVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO4S/c1-6-24-22-17-28(4,5)11-9-21(22)27(34-24)23(31)8-7-20-15-18(2)26(19(3)16-20)33-14-12-29-25(32)10-13-30/h15-16,30H,6-14,17H2,1-5H3,(H,29,32).

What are the key properties of N-[2-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenoxy]ethyl]-3-hydroxypropanamide?

N-[2-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenoxy]ethyl]-3-hydroxypropanamide has a molecular weight of 485.69 g/mol, XLogP of 5.14, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2,6-dimethylphenoxy]ethyl]-3-hydroxypropanamide is sourced from PubChem (CID 11851638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).