[2-(2-fluorophenyl)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate

C19H13FO3S2 — CID 3505417

IUPAC[2-(2-fluorophenyl)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate
SMILESO=C(OCC(=O)c1ccccc1F)C(=Cc1cccs1)c1cccs1
InChIInChI=1S/C19H13FO3S2/c20-16-7-2-1-6-14(16)17(21)12-23-19(22)15(18-8-4-10-25-18)11-13-5-3-9-24-13/h1-11H,12H2
InChIKeyPVTMRPDZXGBZBU-UHFFFAOYSA-N
MW372.44 g/mol
LogP4.92
Rot. Bonds6

About [2-(2-fluorophenyl)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate

[2-(2-fluorophenyl)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate (PubChem CID 3505417) has the molecular formula C19H13FO3S2 and a molecular weight of 372.44 g/mol. Its IUPAC name is [2-(2-fluorophenyl)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(2-fluorophenyl)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate
PubChem CID3505417
Molecular FormulaC19H13FO3S2
Molecular Weight372.44 g/mol
Exact Mass372.03
IUPAC Name[2-(2-fluorophenyl)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate
SMILESO=C(OCC(=O)c1ccccc1F)C(=Cc1cccs1)c1cccs1
InChIInChI=1S/C19H13FO3S2/c20-16-7-2-1-6-14(16)17(21)12-23-19(22)15(18-8-4-10-25-18)11-13-5-3-9-24-13/h1-11H,12H2
InChIKeyPVTMRPDZXGBZBU-UHFFFAOYSA-N
XLogP4.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819298
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8938650
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (Z)-3-phenyl-2-thiophen-2-ylprop-2-enoate
CID 30993359
[2-(4-ethoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8023779
[2-(2,4-difluoroanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819708
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819784
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 2094304
(2-oxo-2-piperidin-1-ylethyl) (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 2363001
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819381
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819427
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819309
[2-(methylcarbamoylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8018132

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluorophenyl)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate?
The IUPAC name of [2-(2-fluorophenyl)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate (CID 3505417) is [2-(2-fluorophenyl)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-(2-fluorophenyl)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-(2-fluorophenyl)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate is O=C(OCC(=O)c1ccccc1F)C(=Cc1cccs1)c1cccs1.
What is the InChIKey of [2-(2-fluorophenyl)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate?
The InChIKey is PVTMRPDZXGBZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FO3S2/c20-16-7-2-1-6-14(16)17(21)12-23-19(22)15(18-8-4-10-25-18)11-13-5-3-9-24-13/h1-11H,12H2.
What are the key properties of [2-(2-fluorophenyl)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate?
[2-(2-fluorophenyl)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate has a molecular weight of 372.44 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluorophenyl)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate is sourced from PubChem (CID 3505417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).