ethyl 2-[tert-butyl(4-thiophen-2-ylbut-3-ynyl)amino]-2-oxoacetate

C16H21NO3S — CID 58124846

IUPACethyl 2-[tert-butyl(4-thiophen-2-ylbut-3-ynyl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(CCC#Cc1cccs1)C(C)(C)C
InChIInChI=1S/C16H21NO3S/c1-5-20-15(19)14(18)17(16(2,3)4)11-7-6-9-13-10-8-12-21-13/h8,10,12H,5,7,11H2,1-4H3
InChIKeyOCPMMYHWBFRHJM-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.68
Rot. Bonds3

About ethyl 2-[tert-butyl(4-thiophen-2-ylbut-3-ynyl)amino]-2-oxoacetate

ethyl 2-[tert-butyl(4-thiophen-2-ylbut-3-ynyl)amino]-2-oxoacetate (PubChem CID 58124846) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is ethyl 2-[tert-butyl(4-thiophen-2-ylbut-3-ynyl)amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[tert-butyl(4-thiophen-2-ylbut-3-ynyl)amino]-2-oxoacetate
PubChem CID58124846
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Nameethyl 2-[tert-butyl(4-thiophen-2-ylbut-3-ynyl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(CCC#Cc1cccs1)C(C)(C)C
InChIInChI=1S/C16H21NO3S/c1-5-20-15(19)14(18)17(16(2,3)4)11-7-6-9-13-10-8-12-21-13/h8,10,12H,5,7,11H2,1-4H3
InChIKeyOCPMMYHWBFRHJM-UHFFFAOYSA-N
XLogP2.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[tert-butyl(4-thiophen-2-ylbut-3-ynyl)amino]-2-oxoacetate 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 ethyl 2-[tert-butyl(4-thiophen-2-ylbut-3-ynyl)amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[tert-butyl(4-thiophen-2-ylbut-3-ynyl)amino]-2-oxoacetate (CID 58124846) is ethyl 2-[tert-butyl(4-thiophen-2-ylbut-3-ynyl)amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[tert-butyl(4-thiophen-2-ylbut-3-ynyl)amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[tert-butyl(4-thiophen-2-ylbut-3-ynyl)amino]-2-oxoacetate is CCOC(=O)C(=O)N(CCC#Cc1cccs1)C(C)(C)C.
What is the InChIKey of ethyl 2-[tert-butyl(4-thiophen-2-ylbut-3-ynyl)amino]-2-oxoacetate?
The InChIKey is OCPMMYHWBFRHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-5-20-15(19)14(18)17(16(2,3)4)11-7-6-9-13-10-8-12-21-13/h8,10,12H,5,7,11H2,1-4H3.
What are the key properties of ethyl 2-[tert-butyl(4-thiophen-2-ylbut-3-ynyl)amino]-2-oxoacetate?
ethyl 2-[tert-butyl(4-thiophen-2-ylbut-3-ynyl)amino]-2-oxoacetate has a molecular weight of 307.41 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[tert-butyl(4-thiophen-2-ylbut-3-ynyl)amino]-2-oxoacetate is sourced from PubChem (CID 58124846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).