[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

C17H21NO4S — CID 6151097

IUPAC[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)OCC(=O)NCC2CCCO2)cc1
InChIInChI=1S/C17H21NO4S/c1-23-15-7-4-13(5-8-15)6-9-17(20)22-12-16(19)18-11-14-3-2-10-21-14/h4-9,14H,2-3,10-12H2,1H3,(H,18,19)/b9-6+
InChIKeyCFKQWPLHQUXQCS-RMKNXTFCSA-N
MW335.42 g/mol
LogP2.26
Rot. Bonds7

About [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (PubChem CID 6151097) has the molecular formula C17H21NO4S and a molecular weight of 335.42 g/mol. Its IUPAC name is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
PubChem CID6151097
Molecular FormulaC17H21NO4S
Molecular Weight335.42 g/mol
Exact Mass335.12
IUPAC Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)OCC(=O)NCC2CCCO2)cc1
InChIInChI=1S/C17H21NO4S/c1-23-15-7-4-13(5-8-15)6-9-17(20)22-12-16(19)18-11-14-3-2-10-21-14/h4-9,14H,2-3,10-12H2,1H3,(H,18,19)/b9-6+
InChIKeyCFKQWPLHQUXQCS-RMKNXTFCSA-N
XLogP2.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-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-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (CID 6151097) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is CSc1ccc(/C=C/C(=O)OCC(=O)NCC2CCCO2)cc1.
What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The InChIKey is CFKQWPLHQUXQCS-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-23-15-7-4-13(5-8-15)6-9-17(20)22-12-16(19)18-11-14-3-2-10-21-14/h4-9,14H,2-3,10-12H2,1H3,(H,18,19)/b9-6+.
What are the key properties of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate has a molecular weight of 335.42 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 6151097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).