[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-phenylprop-2-enoate

C16H15NO3S — CID 2508983

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1)NCc1cccs1
InChIInChI=1S/C16H15NO3S/c18-15(17-11-14-7-4-10-21-14)12-20-16(19)9-8-13-5-2-1-3-6-13/h1-10H,11-12H2,(H,17,18)/b9-8+
InChIKeyGEGCRUPMDUZQHM-CMDGGOBGSA-N
MW301.37 g/mol
LogP2.62
Rot. Bonds6

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-phenylprop-2-enoate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-phenylprop-2-enoate (PubChem CID 2508983) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-phenylprop-2-enoate
PubChem CID2508983
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1)NCc1cccs1
InChIInChI=1S/C16H15NO3S/c18-15(17-11-14-7-4-10-21-14)12-20-16(19)9-8-13-5-2-1-3-6-13/h1-10H,11-12H2,(H,17,18)/b9-8+
InChIKeyGEGCRUPMDUZQHM-CMDGGOBGSA-N
XLogP2.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-phenylprop-2-enoate (CID 2508983) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-phenylprop-2-enoate is O=C(COC(=O)/C=C/c1ccccc1)NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is GEGCRUPMDUZQHM-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H15NO3S/c18-15(17-11-14-7-4-10-21-14)12-20-16(19)9-8-13-5-2-1-3-6-13/h1-10H,11-12H2,(H,17,18)/b9-8+.
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-phenylprop-2-enoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 301.37 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 2508983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).