ethyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate

C16H15NO3S — CID 2329433

IUPACethyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1
InChIInChI=1S/C16H15NO3S/c1-2-20-16(19)12-5-7-13(8-6-12)17-15(18)10-9-14-4-3-11-21-14/h3-11H,2H2,1H3,(H,17,18)/b10-9+
InChIKeyPCSKWRHNPYKODH-MDZDMXLPSA-N
MW301.37 g/mol
LogP3.58
Rot. Bonds5

About ethyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate

ethyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate (PubChem CID 2329433) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is ethyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate
PubChem CID2329433
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Nameethyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1
InChIInChI=1S/C16H15NO3S/c1-2-20-16(19)12-5-7-13(8-6-12)17-15(18)10-9-14-4-3-11-21-14/h3-11H,2H2,1H3,(H,17,18)/b10-9+
InChIKeyPCSKWRHNPYKODH-MDZDMXLPSA-N
XLogP3.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.58
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 ethyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate (CID 2329433) is ethyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1.
What is the InChIKey of ethyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate?
The InChIKey is PCSKWRHNPYKODH-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-2-20-16(19)12-5-7-13(8-6-12)17-15(18)10-9-14-4-3-11-21-14/h3-11H,2H2,1H3,(H,17,18)/b10-9+.
What are the key properties of ethyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate?
ethyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate has a molecular weight of 301.37 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 2329433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).