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

C27H36ClNO5S — CID 11851942

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

N-[3-[2-chloro-4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-6-methoxyphenoxy]propyl]-2-hydroxyacetamide (PubChem CID 11851942) has the molecular formula C27H36ClNO5S and a molecular weight of 522.11 g/mol. Its IUPAC name is N-[3-[2-chloro-4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-6-methoxyphenoxy]propyl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-[3-[2-chloro-4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-6-methoxyphenoxy]propyl]-2-hydroxyacetamide
• PubChem CID: 11851942
• Molecular Formula: C27H36ClNO5S
• Molecular Weight: 522.11 g/mol
• Exact Mass: 521.20
• IUPAC Name: N-[3-[2-chloro-4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-6-methoxyphenoxy]propyl]-2-hydroxyacetamide
• SMILES: CCc1sc(C(=O)CCc2cc(Cl)c(OCCCNC(=O)CO)c(OC)c2)c2c1CC(C)(C)CC2
• InChI: InChI=1S/C27H36ClNO5S/c1-5-23-19-15-27(2,3)10-9-18(19)26(35-23)21(31)8-7-17-13-20(28)25(22(14-17)33-4)34-12-6-11-29-24(32)16-30/h13-14,30H,5-12,15-16H2,1-4H3,(H,29,32)
• InChIKey: IGCPUNVOVIWDHQ-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.11
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[2-chloro-4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-6-methoxyphenoxy]propyl]-2-hydroxyacetamide (CID 11851942) is N-[3-[2-chloro-4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-6-methoxyphenoxy]propyl]-2-hydroxyacetamide.

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

The canonical SMILES for N-[3-[2-chloro-4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-6-methoxyphenoxy]propyl]-2-hydroxyacetamide is CCc1sc(C(=O)CCc2cc(Cl)c(OCCCNC(=O)CO)c(OC)c2)c2c1CC(C)(C)CC2.

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

The InChIKey is IGCPUNVOVIWDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClNO5S/c1-5-23-19-15-27(2,3)10-9-18(19)26(35-23)21(31)8-7-17-13-20(28)25(22(14-17)33-4)34-12-6-11-29-24(32)16-30/h13-14,30H,5-12,15-16H2,1-4H3,(H,29,32).

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

N-[3-[2-chloro-4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-6-methoxyphenoxy]propyl]-2-hydroxyacetamide has a molecular weight of 522.11 g/mol, XLogP of 5.18, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-chloro-4-[3-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-6-methoxyphenoxy]propyl]-2-hydroxyacetamide is sourced from PubChem (CID 11851942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).