butyl 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]acetate

C14H23NO2S — CID 54965319

IUPACbutyl 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]acetate
SMILESCCCCOC(=O)CNC(C)c1cc(C)sc1C
InChIInChI=1S/C14H23NO2S/c1-5-6-7-17-14(16)9-15-11(3)13-8-10(2)18-12(13)4/h8,11,15H,5-7,9H2,1-4H3
InChIKeyKHNDGBHUBLDHHJ-UHFFFAOYSA-N
MW269.41 g/mol
LogP3.36
Rot. Bonds7

About butyl 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]acetate

butyl 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]acetate (PubChem CID 54965319) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is butyl 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]acetate.

Molecular Properties

Compound Namebutyl 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]acetate
PubChem CID54965319
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Namebutyl 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]acetate
SMILESCCCCOC(=O)CNC(C)c1cc(C)sc1C
InChIInChI=1S/C14H23NO2S/c1-5-6-7-17-14(16)9-15-11(3)13-8-10(2)18-12(13)4/h8,11,15H,5-7,9H2,1-4H3
InChIKeyKHNDGBHUBLDHHJ-UHFFFAOYSA-N
XLogP3.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]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 butyl 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]acetate?
The IUPAC name of butyl 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]acetate (CID 54965319) is butyl 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]acetate.
What is the SMILES notation for butyl 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]acetate?
The canonical SMILES for butyl 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]acetate is CCCCOC(=O)CNC(C)c1cc(C)sc1C.
What is the InChIKey of butyl 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]acetate?
The InChIKey is KHNDGBHUBLDHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-5-6-7-17-14(16)9-15-11(3)13-8-10(2)18-12(13)4/h8,11,15H,5-7,9H2,1-4H3.
What are the key properties of butyl 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]acetate?
butyl 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]acetate has a molecular weight of 269.41 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]acetate is sourced from PubChem (CID 54965319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).