[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate

C21H16O5S2 — CID 8819381

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESO=C(OCC(=O)c1ccc2c(c1)OCCO2)/C(=C/c1cccs1)c1cccs1
InChIInChI=1S/C21H16O5S2/c22-17(14-5-6-18-19(11-14)25-8-7-24-18)13-26-21(23)16(20-4-2-10-28-20)12-15-3-1-9-27-15/h1-6,9-12H,7-8,13H2/b16-12+
InChIKeyAKPUPXHAVNHVQM-FOWTUZBSSA-N
MW412.49 g/mol
LogP4.55
Rot. Bonds6

About [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (PubChem CID 8819381) has the molecular formula C21H16O5S2 and a molecular weight of 412.49 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
PubChem CID8819381
Molecular FormulaC21H16O5S2
Molecular Weight412.49 g/mol
Exact Mass412.04
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESO=C(OCC(=O)c1ccc2c(c1)OCCO2)/C(=C/c1cccs1)c1cccs1
InChIInChI=1S/C21H16O5S2/c22-17(14-5-6-18-19(11-14)25-8-7-24-18)13-26-21(23)16(20-4-2-10-28-20)12-15-3-1-9-27-15/h1-6,9-12H,7-8,13H2/b16-12+
InChIKeyAKPUPXHAVNHVQM-FOWTUZBSSA-N
XLogP4.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-(1,3-benzodioxol-5-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819427
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 6515277
[2-(4-ethoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8023779
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8938650
[2-(2-fluorophenyl)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate
CID 3505417
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 4164527
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 8662283
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819784
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate
CID 2868555
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819298
N'-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]thiophene-2-carbohydrazide
CID 2487694
[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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (CID 8819381) is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is O=C(OCC(=O)c1ccc2c(c1)OCCO2)/C(=C/c1cccs1)c1cccs1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The InChIKey is AKPUPXHAVNHVQM-FOWTUZBSSA-N. The full InChI is InChI=1S/C21H16O5S2/c22-17(14-5-6-18-19(11-14)25-8-7-24-18)13-26-21(23)16(20-4-2-10-28-20)12-15-3-1-9-27-15/h1-6,9-12H,7-8,13H2/b16-12+.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate has a molecular weight of 412.49 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8819381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).