ethyl 2-[[(E)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]acetate

C14H17NO3S — CID 134923099

IUPACethyl 2-[[(E)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]acetate
SMILESCCOC(=O)CN/C(=C\C(=O)c1ccccc1)SC
InChIInChI=1S/C14H17NO3S/c1-3-18-14(17)10-15-13(19-2)9-12(16)11-7-5-4-6-8-11/h4-9,15H,3,10H2,1-2H3/b13-9+
InChIKeyFDASHVUOGRQEFO-UKTHLTGXSA-N
MW279.36 g/mol
LogP2.23
Rot. Bonds7

About ethyl 2-[[(E)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]acetate

ethyl 2-[[(E)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]acetate (PubChem CID 134923099) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is ethyl 2-[[(E)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]acetate
PubChem CID134923099
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Nameethyl 2-[[(E)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]acetate
SMILESCCOC(=O)CN/C(=C\C(=O)c1ccccc1)SC
InChIInChI=1S/C14H17NO3S/c1-3-18-14(17)10-15-13(19-2)9-12(16)11-7-5-4-6-8-11/h4-9,15H,3,10H2,1-2H3/b13-9+
InChIKeyFDASHVUOGRQEFO-UKTHLTGXSA-N
XLogP2.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.23
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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]acetate?
The IUPAC name of ethyl 2-[[(E)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]acetate (CID 134923099) is ethyl 2-[[(E)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(E)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(E)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]acetate is CCOC(=O)CN/C(=C\C(=O)c1ccccc1)SC.
What is the InChIKey of ethyl 2-[[(E)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]acetate?
The InChIKey is FDASHVUOGRQEFO-UKTHLTGXSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-3-18-14(17)10-15-13(19-2)9-12(16)11-7-5-4-6-8-11/h4-9,15H,3,10H2,1-2H3/b13-9+.
What are the key properties of ethyl 2-[[(E)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]acetate?
ethyl 2-[[(E)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]acetate has a molecular weight of 279.36 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]acetate is sourced from PubChem (CID 134923099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).