[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

C15H19NO3S — CID 2397950

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)OCC(=O)NC(C)C)cc1
InChIInChI=1S/C15H19NO3S/c1-11(2)16-14(17)10-19-15(18)9-6-12-4-7-13(20-3)8-5-12/h4-9,11H,10H2,1-3H3,(H,16,17)/b9-6+
InChIKeyBQYSNBWMUKKIAM-RMKNXTFCSA-N
MW293.39 g/mol
LogP2.49
Rot. Bonds6

About [2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (PubChem CID 2397950) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
PubChem CID2397950
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)OCC(=O)NC(C)C)cc1
InChIInChI=1S/C15H19NO3S/c1-11(2)16-14(17)10-19-15(18)9-6-12-4-7-13(20-3)8-5-12/h4-9,11H,10H2,1-3H3,(H,16,17)/b9-6+
InChIKeyBQYSNBWMUKKIAM-RMKNXTFCSA-N
XLogP2.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (CID 2397950) is [2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is CSc1ccc(/C=C/C(=O)OCC(=O)NC(C)C)cc1.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The InChIKey is BQYSNBWMUKKIAM-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-11(2)16-14(17)10-19-15(18)9-6-12-4-7-13(20-3)8-5-12/h4-9,11H,10H2,1-3H3,(H,16,17)/b9-6+.
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate has a molecular weight of 293.39 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 2397950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).