[2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] (E)-3-phenylprop-2-enoate

C20H19NO4S — CID 9113906

IUPAC[2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(CCSc1ccccc1)NC(=O)COC(=O)/C=C/c1ccccc1
InChIInChI=1S/C20H19NO4S/c22-18(13-14-26-17-9-5-2-6-10-17)21-19(23)15-25-20(24)12-11-16-7-3-1-4-8-16/h1-12H,13-15H2,(H,21,22,23)/b12-11+
InChIKeyRDNVSUJEPINYKA-VAWYXSNFSA-N
MW369.44 g/mol
LogP3.07
Rot. Bonds8

About [2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] (E)-3-phenylprop-2-enoate

[2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] (E)-3-phenylprop-2-enoate (PubChem CID 9113906) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] (E)-3-phenylprop-2-enoate
PubChem CID9113906
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Name[2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(CCSc1ccccc1)NC(=O)COC(=O)/C=C/c1ccccc1
InChIInChI=1S/C20H19NO4S/c22-18(13-14-26-17-9-5-2-6-10-17)21-19(23)15-25-20(24)12-11-16-7-3-1-4-8-16/h1-12H,13-15H2,(H,21,22,23)/b12-11+
InChIKeyRDNVSUJEPINYKA-VAWYXSNFSA-N
XLogP3.07
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.07
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-oxo-2-(2-phenylsulfanylethylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7603901
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-phenylprop-2-enoate
CID 2508820
2-(3-phenylprop-2-enoyloxy)acetic acid
CID 54392103
[2-(tert-butylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2508922
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509041
(2-benzamido-2-oxoethyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 42969620
(2-benzamido-2-oxoethyl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 42984269
(2-anilino-2-oxoethyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2343081
[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509209
[2-oxo-2-[2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]ethylamino]ethyl] 3-phenylsulfanylpropanoate
CID 16531150
2-ethenylsulfanylethyl (E)-3-phenylprop-2-enoate
CID 70468065
[2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 18775355

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] (E)-3-phenylprop-2-enoate (CID 9113906) is [2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] (E)-3-phenylprop-2-enoate is O=C(CCSc1ccccc1)NC(=O)COC(=O)/C=C/c1ccccc1.
What is the InChIKey of [2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is RDNVSUJEPINYKA-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H19NO4S/c22-18(13-14-26-17-9-5-2-6-10-17)21-19(23)15-25-20(24)12-11-16-7-3-1-4-8-16/h1-12H,13-15H2,(H,21,22,23)/b12-11+.
What are the key properties of [2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] (E)-3-phenylprop-2-enoate?
[2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 369.44 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 9113906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).