[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate

C20H15FO4S2 — CID 8819298

IUPAC[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESCOc1ccc(F)cc1C(=O)COC(=O)/C(=C/c1cccs1)c1cccs1
InChIInChI=1S/C20H15FO4S2/c1-24-18-7-6-13(21)10-15(18)17(22)12-25-20(23)16(19-5-3-9-27-19)11-14-4-2-8-26-14/h2-11H,12H2,1H3/b16-11+
InChIKeyVASBQZXBLSQWQP-LFIBNONCSA-N
MW402.47 g/mol
LogP4.92
Rot. Bonds7

About [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate

[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (PubChem CID 8819298) has the molecular formula C20H15FO4S2 and a molecular weight of 402.47 g/mol. Its IUPAC name is [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
PubChem CID8819298
Molecular FormulaC20H15FO4S2
Molecular Weight402.47 g/mol
Exact Mass402.04
IUPAC Name[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESCOc1ccc(F)cc1C(=O)COC(=O)/C(=C/c1cccs1)c1cccs1
InChIInChI=1S/C20H15FO4S2/c1-24-18-7-6-13(21)10-15(18)17(22)12-25-20(23)16(19-5-3-9-27-19)11-14-4-2-8-26-14/h2-11H,12H2,1H3/b16-11+
InChIKeyVASBQZXBLSQWQP-LFIBNONCSA-N
XLogP4.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-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

Related Compounds

[2-(2-fluorophenyl)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate
CID 3505417
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8938650
[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-(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-(4-ethoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8023779
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 40565888
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819381
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 18280860
[2-(methylcarbamoylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8018132
[2-(3,5-dimethylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819727

Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The IUPAC name of [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (CID 8819298) is [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is COc1ccc(F)cc1C(=O)COC(=O)/C(=C/c1cccs1)c1cccs1.
What is the InChIKey of [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The InChIKey is VASBQZXBLSQWQP-LFIBNONCSA-N. The full InChI is InChI=1S/C20H15FO4S2/c1-24-18-7-6-13(21)10-15(18)17(22)12-25-20(23)16(19-5-3-9-27-19)11-14-4-2-8-26-14/h2-11H,12H2,1H3/b16-11+.
What are the key properties of [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate has a molecular weight of 402.47 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8819298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).