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

C29H41NO5S — CID 57437353

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

N-[3-[2-ethyl-4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide (PubChem CID 57437353) has the molecular formula C29H41NO5S and a molecular weight of 515.72 g/mol. Its IUPAC name is N-[3-[2-ethyl-4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-[3-[2-ethyl-4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
• PubChem CID: 57437353
• Molecular Formula: C29H41NO5S
• Molecular Weight: 515.72 g/mol
• Exact Mass: 515.27
• IUPAC Name: N-[3-[2-ethyl-4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
• SMILES: CCc1cc(CCC(=O)c2sc(CC)c3c2CCC(C)(C)C3)cc(C)c1OCC(O)CNC(=O)CO
• InChI: InChI=1S/C29H41NO5S/c1-6-20-13-19(12-18(3)27(20)35-17-21(32)15-30-26(34)16-31)8-9-24(33)28-22-10-11-29(4,5)14-23(22)25(7-2)36-28/h12-13,21,31-32H,6-11,14-17H2,1-5H3,(H,30,34)
• InChIKey: SDXLHVQJWQGFII-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.72
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-[2-ethyl-4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide (CID 57437353) is N-[3-[2-ethyl-4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide.

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

The canonical SMILES for N-[3-[2-ethyl-4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide is CCc1cc(CCC(=O)c2sc(CC)c3c2CCC(C)(C)C3)cc(C)c1OCC(O)CNC(=O)CO.

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

The InChIKey is SDXLHVQJWQGFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO5S/c1-6-20-13-19(12-18(3)27(20)35-17-21(32)15-30-26(34)16-31)8-9-24(33)28-22-10-11-29(4,5)14-23(22)25(7-2)36-28/h12-13,21,31-32H,6-11,14-17H2,1-5H3,(H,30,34).

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

N-[3-[2-ethyl-4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide has a molecular weight of 515.72 g/mol, XLogP of 4.36, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-ethyl-4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide is sourced from PubChem (CID 57437353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).