hexyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate

C15H23NO3S — CID 91699179

IUPAChexyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate
SMILESCCCCCCOC(=O)CN(C)C(=O)Cc1cccs1
InChIInChI=1S/C15H23NO3S/c1-3-4-5-6-9-19-15(18)12-16(2)14(17)11-13-8-7-10-20-13/h7-8,10H,3-6,9,11-12H2,1-2H3
InChIKeyYZMCWQVAJZAZQM-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.87
Rot. Bonds9

About hexyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate

hexyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate (PubChem CID 91699179) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is hexyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate.

Molecular Properties

Compound Namehexyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate
PubChem CID91699179
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Namehexyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate
SMILESCCCCCCOC(=O)CN(C)C(=O)Cc1cccs1
InChIInChI=1S/C15H23NO3S/c1-3-4-5-6-9-19-15(18)12-16(2)14(17)11-13-8-7-10-20-13/h7-8,10H,3-6,9,11-12H2,1-2H3
InChIKeyYZMCWQVAJZAZQM-UHFFFAOYSA-N
XLogP2.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate?
The IUPAC name of hexyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate (CID 91699179) is hexyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate.
What is the SMILES notation for hexyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate?
The canonical SMILES for hexyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate is CCCCCCOC(=O)CN(C)C(=O)Cc1cccs1.
What is the InChIKey of hexyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate?
The InChIKey is YZMCWQVAJZAZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-3-4-5-6-9-19-15(18)12-16(2)14(17)11-13-8-7-10-20-13/h7-8,10H,3-6,9,11-12H2,1-2H3.
What are the key properties of hexyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate?
hexyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate has a molecular weight of 297.42 g/mol, XLogP of 2.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate is sourced from PubChem (CID 91699179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).