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

C21H19NO3S2 — CID 5036389

IUPAC[2-(2,4-dimethylanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate
SMILESCc1ccc(NC(=O)COC(=O)C(=Cc2cccs2)c2cccs2)c(C)c1
InChIInChI=1S/C21H19NO3S2/c1-14-7-8-18(15(2)11-14)22-20(23)13-25-21(24)17(19-6-4-10-27-19)12-16-5-3-9-26-16/h3-12H,13H2,1-2H3,(H,22,23)
InChIKeyUILOOYAFYSPHBY-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.15
Rot. Bonds6

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

[2-(2,4-dimethylanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate (PubChem CID 5036389) has the molecular formula C21H19NO3S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is [2-(2,4-dimethylanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(2,4-dimethylanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate
PubChem CID5036389
Molecular FormulaC21H19NO3S2
Molecular Weight397.52 g/mol
Exact Mass397.08
IUPAC Name[2-(2,4-dimethylanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate
SMILESCc1ccc(NC(=O)COC(=O)C(=Cc2cccs2)c2cccs2)c(C)c1
InChIInChI=1S/C21H19NO3S2/c1-14-7-8-18(15(2)11-14)22-20(23)13-25-21(24)17(19-6-4-10-27-19)12-16-5-3-9-26-16/h3-12H,13H2,1-2H3,(H,22,23)
InChIKeyUILOOYAFYSPHBY-UHFFFAOYSA-N
XLogP5.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(2,4-dimethylanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate with MolForge

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Related Compounds

[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819309
[2-(3,5-dimethylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819727
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 2094304
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate
CID 3407796
[2-(3-acetylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 2089515
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 5134916
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819248
[2-(methylcarbamoylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8018132
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 2390969
N-(2,4-dimethylphenyl)-2-(1-thiophen-2-ylethylideneamino)oxyacetamide
CID 827694
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 6515277
N-(2,4-dimethylphenyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 9342786

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate?
The IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate (CID 5036389) is [2-(2,4-dimethylanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-(2,4-dimethylanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-(2,4-dimethylanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate is Cc1ccc(NC(=O)COC(=O)C(=Cc2cccs2)c2cccs2)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate?
The InChIKey is UILOOYAFYSPHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3S2/c1-14-7-8-18(15(2)11-14)22-20(23)13-25-21(24)17(19-6-4-10-27-19)12-16-5-3-9-26-16/h3-12H,13H2,1-2H3,(H,22,23).
What are the key properties of [2-(2,4-dimethylanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate?
[2-(2,4-dimethylanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate has a molecular weight of 397.52 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate is sourced from PubChem (CID 5036389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).