[2-(4-ethoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate

C21H18O4S2 — CID 8023779

IUPAC[2-(4-ethoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESCCOc1ccc(C(=O)COC(=O)/C(=C/c2cccs2)c2cccs2)cc1
InChIInChI=1S/C21H18O4S2/c1-2-24-16-9-7-15(8-10-16)19(22)14-25-21(23)18(20-6-4-12-27-20)13-17-5-3-11-26-17/h3-13H,2,14H2,1H3/b18-13+
InChIKeySOFNUOBVSVBCNV-QGOAFFKASA-N
MW398.51 g/mol
LogP5.18
Rot. Bonds8

About [2-(4-ethoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate

[2-(4-ethoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (PubChem CID 8023779) has the molecular formula C21H18O4S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is [2-(4-ethoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(4-ethoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
PubChem CID8023779
Molecular FormulaC21H18O4S2
Molecular Weight398.51 g/mol
Exact Mass398.06
IUPAC Name[2-(4-ethoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESCCOc1ccc(C(=O)COC(=O)/C(=C/c2cccs2)c2cccs2)cc1
InChIInChI=1S/C21H18O4S2/c1-2-24-16-9-7-15(8-10-16)19(22)14-25-21(23)18(20-6-4-12-27-20)13-17-5-3-11-26-17/h3-13H,2,14H2,1H3/b18-13+
InChIKeySOFNUOBVSVBCNV-QGOAFFKASA-N
XLogP5.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819427
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819381
1-(4-ethoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione
CID 126061913
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8938650
[2-(methylcarbamoylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8018132
[2-(2-fluorophenyl)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate
CID 3505417
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819298
(2-oxo-2-piperidin-1-ylethyl) (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 2363001
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate
CID 4544599
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 7416869
[2-(3,5-dimethylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819727
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819784

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The IUPAC name of [2-(4-ethoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (CID 8023779) is [2-(4-ethoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-(4-ethoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-(4-ethoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is CCOc1ccc(C(=O)COC(=O)/C(=C/c2cccs2)c2cccs2)cc1.
What is the InChIKey of [2-(4-ethoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The InChIKey is SOFNUOBVSVBCNV-QGOAFFKASA-N. The full InChI is InChI=1S/C21H18O4S2/c1-2-24-16-9-7-15(8-10-16)19(22)14-25-21(23)18(20-6-4-12-27-20)13-17-5-3-11-26-17/h3-13H,2,14H2,1H3/b18-13+.
What are the key properties of [2-(4-ethoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
[2-(4-ethoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate has a molecular weight of 398.51 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8023779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).