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

C16H25NO3S — CID 91712215

IUPACheptyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate
SMILESCCCCCCCOC(=O)CN(C)C(=O)Cc1cccs1
InChIInChI=1S/C16H25NO3S/c1-3-4-5-6-7-10-20-16(19)13-17(2)15(18)12-14-9-8-11-21-14/h8-9,11H,3-7,10,12-13H2,1-2H3
InChIKeyOBUMPUGNUFRZIG-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.26
Rot. Bonds10

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

heptyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate (PubChem CID 91712215) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is heptyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate.

Molecular Properties

Compound Nameheptyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate
PubChem CID91712215
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Nameheptyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate
SMILESCCCCCCCOC(=O)CN(C)C(=O)Cc1cccs1
InChIInChI=1S/C16H25NO3S/c1-3-4-5-6-7-10-20-16(19)13-17(2)15(18)12-14-9-8-11-21-14/h8-9,11H,3-7,10,12-13H2,1-2H3
InChIKeyOBUMPUGNUFRZIG-UHFFFAOYSA-N
XLogP3.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze heptyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of heptyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate?
The IUPAC name of heptyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate (CID 91712215) is heptyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate.
What is the SMILES notation for heptyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate?
The canonical SMILES for heptyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate is CCCCCCCOC(=O)CN(C)C(=O)Cc1cccs1.
What is the InChIKey of heptyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate?
The InChIKey is OBUMPUGNUFRZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-3-4-5-6-7-10-20-16(19)13-17(2)15(18)12-14-9-8-11-21-14/h8-9,11H,3-7,10,12-13H2,1-2H3.
What are the key properties of heptyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate?
heptyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate has a molecular weight of 311.45 g/mol, XLogP of 3.26, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[methyl-(2-thiophen-2-ylacetyl)amino]acetate is sourced from PubChem (CID 91712215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).