octyl 2-[(2-thiophen-2-ylacetyl)amino]propanoate

C17H27NO3S — CID 6421774

IUPACoctyl 2-[(2-thiophen-2-ylacetyl)amino]propanoate
SMILESCCCCCCCCOC(=O)C(C)NC(=O)Cc1cccs1
InChIInChI=1S/C17H27NO3S/c1-3-4-5-6-7-8-11-21-17(20)14(2)18-16(19)13-15-10-9-12-22-15/h9-10,12,14H,3-8,11,13H2,1-2H3,(H,18,19)
InChIKeyRJEVAGRDJHLQRG-UHFFFAOYSA-N
MW325.47 g/mol
LogP3.70
Rot. Bonds11

About octyl 2-[(2-thiophen-2-ylacetyl)amino]propanoate

octyl 2-[(2-thiophen-2-ylacetyl)amino]propanoate (PubChem CID 6421774) has the molecular formula C17H27NO3S and a molecular weight of 325.47 g/mol. Its IUPAC name is octyl 2-[(2-thiophen-2-ylacetyl)amino]propanoate.

Molecular Properties

Compound Nameoctyl 2-[(2-thiophen-2-ylacetyl)amino]propanoate
PubChem CID6421774
Molecular FormulaC17H27NO3S
Molecular Weight325.47 g/mol
Exact Mass325.17
IUPAC Nameoctyl 2-[(2-thiophen-2-ylacetyl)amino]propanoate
SMILESCCCCCCCCOC(=O)C(C)NC(=O)Cc1cccs1
InChIInChI=1S/C17H27NO3S/c1-3-4-5-6-7-8-11-21-17(20)14(2)18-16(19)13-15-10-9-12-22-15/h9-10,12,14H,3-8,11,13H2,1-2H3,(H,18,19)
InChIKeyRJEVAGRDJHLQRG-UHFFFAOYSA-N
XLogP3.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze octyl 2-[(2-thiophen-2-ylacetyl)amino]propanoate 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 octyl 2-[(2-thiophen-2-ylacetyl)amino]propanoate?
The IUPAC name of octyl 2-[(2-thiophen-2-ylacetyl)amino]propanoate (CID 6421774) is octyl 2-[(2-thiophen-2-ylacetyl)amino]propanoate.
What is the SMILES notation for octyl 2-[(2-thiophen-2-ylacetyl)amino]propanoate?
The canonical SMILES for octyl 2-[(2-thiophen-2-ylacetyl)amino]propanoate is CCCCCCCCOC(=O)C(C)NC(=O)Cc1cccs1.
What is the InChIKey of octyl 2-[(2-thiophen-2-ylacetyl)amino]propanoate?
The InChIKey is RJEVAGRDJHLQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3S/c1-3-4-5-6-7-8-11-21-17(20)14(2)18-16(19)13-15-10-9-12-22-15/h9-10,12,14H,3-8,11,13H2,1-2H3,(H,18,19).
What are the key properties of octyl 2-[(2-thiophen-2-ylacetyl)amino]propanoate?
octyl 2-[(2-thiophen-2-ylacetyl)amino]propanoate has a molecular weight of 325.47 g/mol, XLogP of 3.70, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-[(2-thiophen-2-ylacetyl)amino]propanoate is sourced from PubChem (CID 6421774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).