[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate

C15H18N2O4S — CID 8627927

IUPAC[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
SMILESCNC(=O)CN(C)C(=O)COC(=O)/C=C/Sc1ccccc1
InChIInChI=1S/C15H18N2O4S/c1-16-13(18)10-17(2)14(19)11-21-15(20)8-9-22-12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3,(H,16,18)/b9-8+
InChIKeyQYFLCWWGYKMXPR-CMDGGOBGSA-N
MW322.39 g/mol
LogP1.04
Rot. Bonds7

About [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate

[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate (PubChem CID 8627927) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate.

Molecular Properties

Compound Name[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
PubChem CID8627927
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
SMILESCNC(=O)CN(C)C(=O)COC(=O)/C=C/Sc1ccccc1
InChIInChI=1S/C15H18N2O4S/c1-16-13(18)10-17(2)14(19)11-21-15(20)8-9-22-12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3,(H,16,18)/b9-8+
InChIKeyQYFLCWWGYKMXPR-CMDGGOBGSA-N
XLogP1.04
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.04
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-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627982
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627664
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-phenylpropanoate
CID 9016204
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627275
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627260
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627315
ethyl N-(3-phenylsulfanylprop-2-enoyl)carbamate
CID 69128190
2-[[2-[2-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]acetyl]-methylamino]-N-methylacetamide
CID 43374370
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 9200643
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627509
2-[[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyacetyl]-methylamino]acetic acid
CID 46179361
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
CID 8847966

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate?
The IUPAC name of [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate (CID 8627927) is [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate.
What is the SMILES notation for [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate?
The canonical SMILES for [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate is CNC(=O)CN(C)C(=O)COC(=O)/C=C/Sc1ccccc1.
What is the InChIKey of [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate?
The InChIKey is QYFLCWWGYKMXPR-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-16-13(18)10-17(2)14(19)11-21-15(20)8-9-22-12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3,(H,16,18)/b9-8+.
What are the key properties of [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate?
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate has a molecular weight of 322.39 g/mol, XLogP of 1.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate is sourced from PubChem (CID 8627927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).