[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate

C20H20N2O4S — CID 8957210

IUPAC[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1cccs1)C(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C20H20N2O4S/c1-13(26-17(23)11-10-14-7-6-12-27-14)18(24)22-16-9-5-4-8-15(16)21-19(25)20(22,2)3/h4-13H,1-3H3,(H,21,25)/b11-10+/t13-/m0/s1
InChIKeyKUKHUOIAFCJGBE-NHAQELONSA-N
MW384.46 g/mol
LogP3.46
Rot. Bonds4

About [(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate

[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 8957210) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is [(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID8957210
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1cccs1)C(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C20H20N2O4S/c1-13(26-17(23)11-10-14-7-6-12-27-14)18(24)22-16-9-5-4-8-15(16)21-19(25)20(22,2)3/h4-13H,1-3H3,(H,21,25)/b11-10+/t13-/m0/s1
InChIKeyKUKHUOIAFCJGBE-NHAQELONSA-N
XLogP3.46
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.46
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

[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8956061
[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 8938079
[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 9383500
[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735853
3,3-dimethyl-4-[(2S)-2-(4-methylpiperazin-1-yl)propanoyl]-1H-quinoxalin-2-one
CID 9250092
[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(2-propan-2-ylphenoxy)acetate
CID 8938662
[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8560509
[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (2R)-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 26007171
4-[(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 9430958
[1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 47011551
[1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 45355023
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648964

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate (CID 8957210) is [(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate is C[C@H](OC(=O)/C=C/c1cccs1)C(=O)N1c2ccccc2NC(=O)C1(C)C.
What is the InChIKey of [(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is KUKHUOIAFCJGBE-NHAQELONSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-13(26-17(23)11-10-14-7-6-12-27-14)18(24)22-16-9-5-4-8-15(16)21-19(25)20(22,2)3/h4-13H,1-3H3,(H,21,25)/b11-10+/t13-/m0/s1.
What are the key properties of [(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 384.46 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8957210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).