ethyl (E)-3-fluoro-2-phenyl-3-thiophen-3-ylprop-2-enoate

C15H13FO2S — CID 162415928

IUPACethyl (E)-3-fluoro-2-phenyl-3-thiophen-3-ylprop-2-enoate
SMILESCCOC(=O)/C(=C(/F)c1ccsc1)c1ccccc1
InChIInChI=1S/C15H13FO2S/c1-2-18-15(17)13(11-6-4-3-5-7-11)14(16)12-8-9-19-10-12/h3-10H,2H2,1H3/b14-13+
InChIKeyTXEYISVBSLBRTB-BUHFOSPRSA-N
MW276.33 g/mol
LogP4.15
Rot. Bonds4

About ethyl (E)-3-fluoro-2-phenyl-3-thiophen-3-ylprop-2-enoate

ethyl (E)-3-fluoro-2-phenyl-3-thiophen-3-ylprop-2-enoate (PubChem CID 162415928) has the molecular formula C15H13FO2S and a molecular weight of 276.33 g/mol. Its IUPAC name is ethyl (E)-3-fluoro-2-phenyl-3-thiophen-3-ylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-fluoro-2-phenyl-3-thiophen-3-ylprop-2-enoate
PubChem CID162415928
Molecular FormulaC15H13FO2S
Molecular Weight276.33 g/mol
Exact Mass276.06
IUPAC Nameethyl (E)-3-fluoro-2-phenyl-3-thiophen-3-ylprop-2-enoate
SMILESCCOC(=O)/C(=C(/F)c1ccsc1)c1ccccc1
InChIInChI=1S/C15H13FO2S/c1-2-18-15(17)13(11-6-4-3-5-7-11)14(16)12-8-9-19-10-12/h3-10H,2H2,1H3/b14-13+
InChIKeyTXEYISVBSLBRTB-BUHFOSPRSA-N
XLogP4.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (E)-3-fluoro-2-phenyl-3-thiophen-3-ylprop-2-enoate?
The IUPAC name of ethyl (E)-3-fluoro-2-phenyl-3-thiophen-3-ylprop-2-enoate (CID 162415928) is ethyl (E)-3-fluoro-2-phenyl-3-thiophen-3-ylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-fluoro-2-phenyl-3-thiophen-3-ylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-fluoro-2-phenyl-3-thiophen-3-ylprop-2-enoate is CCOC(=O)/C(=C(/F)c1ccsc1)c1ccccc1.
What is the InChIKey of ethyl (E)-3-fluoro-2-phenyl-3-thiophen-3-ylprop-2-enoate?
The InChIKey is TXEYISVBSLBRTB-BUHFOSPRSA-N. The full InChI is InChI=1S/C15H13FO2S/c1-2-18-15(17)13(11-6-4-3-5-7-11)14(16)12-8-9-19-10-12/h3-10H,2H2,1H3/b14-13+.
What are the key properties of ethyl (E)-3-fluoro-2-phenyl-3-thiophen-3-ylprop-2-enoate?
ethyl (E)-3-fluoro-2-phenyl-3-thiophen-3-ylprop-2-enoate has a molecular weight of 276.33 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-fluoro-2-phenyl-3-thiophen-3-ylprop-2-enoate is sourced from PubChem (CID 162415928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).