[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate

C17H21NO3S — CID 3515165

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)C=Cc1cccs1)NCCC1=CCCCC1
InChIInChI=1S/C17H21NO3S/c19-16(18-11-10-14-5-2-1-3-6-14)13-21-17(20)9-8-15-7-4-12-22-15/h4-5,7-9,12H,1-3,6,10-11,13H2,(H,18,19)
InChIKeyXVSZHOBFWAYFEF-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.31
Rot. Bonds7

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate (PubChem CID 3515165) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
PubChem CID3515165
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)C=Cc1cccs1)NCCC1=CCCCC1
InChIInChI=1S/C17H21NO3S/c19-16(18-11-10-14-5-2-1-3-6-14)13-21-17(20)9-8-15-7-4-12-22-15/h4-5,7-9,12H,1-3,6,10-11,13H2,(H,18,19)
InChIKeyXVSZHOBFWAYFEF-UHFFFAOYSA-N
XLogP3.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate 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 [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate (CID 3515165) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate is O=C(COC(=O)C=Cc1cccs1)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate?
The InChIKey is XVSZHOBFWAYFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c19-16(18-11-10-14-5-2-1-3-6-14)13-21-17(20)9-8-15-7-4-12-22-15/h4-5,7-9,12H,1-3,6,10-11,13H2,(H,18,19).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate has a molecular weight of 319.43 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 3515165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).