ethyl 2-oxo-2-[propan-2-yl-[2-(3-thiophen-2-ylprop-2-ynylamino)ethyl]amino]acetate

C16H22N2O3S — CID 70795674

IUPACethyl 2-oxo-2-[propan-2-yl-[2-(3-thiophen-2-ylprop-2-ynylamino)ethyl]amino]acetate
SMILESCCOC(=O)C(=O)N(CCNCC#Cc1cccs1)C(C)C
InChIInChI=1S/C16H22N2O3S/c1-4-21-16(20)15(19)18(13(2)3)11-10-17-9-5-7-14-8-6-12-22-14/h6,8,12-13,17H,4,9-11H2,1-3H3
InChIKeyHYXQRSOJAOASEZ-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.49
Rot. Bonds6

About ethyl 2-oxo-2-[propan-2-yl-[2-(3-thiophen-2-ylprop-2-ynylamino)ethyl]amino]acetate

ethyl 2-oxo-2-[propan-2-yl-[2-(3-thiophen-2-ylprop-2-ynylamino)ethyl]amino]acetate (PubChem CID 70795674) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is ethyl 2-oxo-2-[propan-2-yl-[2-(3-thiophen-2-ylprop-2-ynylamino)ethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-[propan-2-yl-[2-(3-thiophen-2-ylprop-2-ynylamino)ethyl]amino]acetate
PubChem CID70795674
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Nameethyl 2-oxo-2-[propan-2-yl-[2-(3-thiophen-2-ylprop-2-ynylamino)ethyl]amino]acetate
SMILESCCOC(=O)C(=O)N(CCNCC#Cc1cccs1)C(C)C
InChIInChI=1S/C16H22N2O3S/c1-4-21-16(20)15(19)18(13(2)3)11-10-17-9-5-7-14-8-6-12-22-14/h6,8,12-13,17H,4,9-11H2,1-3H3
InChIKeyHYXQRSOJAOASEZ-UHFFFAOYSA-N
XLogP1.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-oxo-2-[propan-2-yl-[2-(3-thiophen-2-ylprop-2-ynylamino)ethyl]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 ethyl 2-oxo-2-[propan-2-yl-[2-(3-thiophen-2-ylprop-2-ynylamino)ethyl]amino]acetate?
The IUPAC name of ethyl 2-oxo-2-[propan-2-yl-[2-(3-thiophen-2-ylprop-2-ynylamino)ethyl]amino]acetate (CID 70795674) is ethyl 2-oxo-2-[propan-2-yl-[2-(3-thiophen-2-ylprop-2-ynylamino)ethyl]amino]acetate.
What is the SMILES notation for ethyl 2-oxo-2-[propan-2-yl-[2-(3-thiophen-2-ylprop-2-ynylamino)ethyl]amino]acetate?
The canonical SMILES for ethyl 2-oxo-2-[propan-2-yl-[2-(3-thiophen-2-ylprop-2-ynylamino)ethyl]amino]acetate is CCOC(=O)C(=O)N(CCNCC#Cc1cccs1)C(C)C.
What is the InChIKey of ethyl 2-oxo-2-[propan-2-yl-[2-(3-thiophen-2-ylprop-2-ynylamino)ethyl]amino]acetate?
The InChIKey is HYXQRSOJAOASEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-4-21-16(20)15(19)18(13(2)3)11-10-17-9-5-7-14-8-6-12-22-14/h6,8,12-13,17H,4,9-11H2,1-3H3.
What are the key properties of ethyl 2-oxo-2-[propan-2-yl-[2-(3-thiophen-2-ylprop-2-ynylamino)ethyl]amino]acetate?
ethyl 2-oxo-2-[propan-2-yl-[2-(3-thiophen-2-ylprop-2-ynylamino)ethyl]amino]acetate has a molecular weight of 322.43 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-[propan-2-yl-[2-(3-thiophen-2-ylprop-2-ynylamino)ethyl]amino]acetate is sourced from PubChem (CID 70795674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).