[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

C19H20N2O4S — CID 8648481

IUPAC[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCc1ccc(NC(=O)CN(C)C(=O)COC(=O)/C=C/c2cccs2)cc1
InChIInChI=1S/C19H20N2O4S/c1-14-5-7-15(8-6-14)20-17(22)12-21(2)18(23)13-25-19(24)10-9-16-4-3-11-26-16/h3-11H,12-13H2,1-2H3,(H,20,22)/b10-9+
InChIKeyHRHUTRQITKRMGK-MDZDMXLPSA-N
MW372.45 g/mol
LogP2.71
Rot. Bonds7

About [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 8648481) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID8648481
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCc1ccc(NC(=O)CN(C)C(=O)COC(=O)/C=C/c2cccs2)cc1
InChIInChI=1S/C19H20N2O4S/c1-14-5-7-15(8-6-14)20-17(22)12-21(2)18(23)13-25-19(24)10-9-16-4-3-11-26-16/h3-11H,12-13H2,1-2H3,(H,20,22)/b10-9+
InChIKeyHRHUTRQITKRMGK-MDZDMXLPSA-N
XLogP2.71
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2413037
(E)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-thiophen-2-ylprop-2-enamide
CID 2423320
[2-Oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(thiophene-2-carbonylamino)acetate
CID 2478990
[2-[[2-(4-Fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24687965
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2411982
[2-(4-acetylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2341362
[2-oxo-2-(4-propan-2-ylanilino)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 2347234
[2-(3-ethylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648199
[2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2488930
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 5958443
[2-(4-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 1409946
[2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2371634

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (CID 8648481) is [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)/C=C/c2cccs2)cc1.
What is the InChIKey of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is HRHUTRQITKRMGK-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-14-5-7-15(8-6-14)20-17(22)12-21(2)18(23)13-25-19(24)10-9-16-4-3-11-26-16/h3-11H,12-13H2,1-2H3,(H,20,22)/b10-9+.
What are the key properties of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 372.45 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8648481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).