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

C14H21NO3S — CID 91699180

IUPACpentyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate
SMILESCCCCCOC(=O)CN(C)C(=O)Cc1cccs1
InChIInChI=1S/C14H21NO3S/c1-3-4-5-8-18-14(17)11-15(2)13(16)10-12-7-6-9-19-12/h6-7,9H,3-5,8,10-11H2,1-2H3
InChIKeyCEDVHNCBQONVGZ-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.48
Rot. Bonds8

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

pentyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate (PubChem CID 91699180) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is pentyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate.

Molecular Properties

Compound Namepentyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate
PubChem CID91699180
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Namepentyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate
SMILESCCCCCOC(=O)CN(C)C(=O)Cc1cccs1
InChIInChI=1S/C14H21NO3S/c1-3-4-5-8-18-14(17)11-15(2)13(16)10-12-7-6-9-19-12/h6-7,9H,3-5,8,10-11H2,1-2H3
InChIKeyCEDVHNCBQONVGZ-UHFFFAOYSA-N
XLogP2.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.48
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 pentyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate?
The IUPAC name of pentyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate (CID 91699180) is pentyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate.
What is the SMILES notation for pentyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate?
The canonical SMILES for pentyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate is CCCCCOC(=O)CN(C)C(=O)Cc1cccs1.
What is the InChIKey of pentyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate?
The InChIKey is CEDVHNCBQONVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-3-4-5-8-18-14(17)11-15(2)13(16)10-12-7-6-9-19-12/h6-7,9H,3-5,8,10-11H2,1-2H3.
What are the key properties of pentyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate?
pentyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate has a molecular weight of 283.39 g/mol, XLogP of 2.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate is sourced from PubChem (CID 91699180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).