[2-oxo-2-(3-phenylpropylamino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate

C18H19NO3S — CID 8567357

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccsc1)NCCCc1ccccc1
InChIInChI=1S/C18H19NO3S/c20-17(19-11-4-7-15-5-2-1-3-6-15)13-22-18(21)9-8-16-10-12-23-14-16/h1-3,5-6,8-10,12,14H,4,7,11,13H2,(H,19,20)/b9-8+
InChIKeyMBHXSDWRIJRUJH-CMDGGOBGSA-N
MW329.42 g/mol
LogP3.05
Rot. Bonds8

About [2-oxo-2-(3-phenylpropylamino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate

[2-oxo-2-(3-phenylpropylamino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate (PubChem CID 8567357) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropylamino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate
PubChem CID8567357
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccsc1)NCCCc1ccccc1
InChIInChI=1S/C18H19NO3S/c20-17(19-11-4-7-15-5-2-1-3-6-15)13-22-18(21)9-8-16-10-12-23-14-16/h1-3,5-6,8-10,12,14H,4,7,11,13H2,(H,19,20)/b9-8+
InChIKeyMBHXSDWRIJRUJH-CMDGGOBGSA-N
XLogP3.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8567295
[2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549949
[2-(2-benzylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549980
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549866
[2-oxo-2-(4-phenoxyanilino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549863
[2-oxo-2-(2-phenylethylamino)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2437610
[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549850
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8567306
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 3403201
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7550476
[2-(3-acetamidoanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549957
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8568538

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate (CID 8567357) is [2-oxo-2-(3-phenylpropylamino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate is O=C(COC(=O)/C=C/c1ccsc1)NCCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The InChIKey is MBHXSDWRIJRUJH-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H19NO3S/c20-17(19-11-4-7-15-5-2-1-3-6-15)13-22-18(21)9-8-16-10-12-23-14-16/h1-3,5-6,8-10,12,14H,4,7,11,13H2,(H,19,20)/b9-8+.
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate?
[2-oxo-2-(3-phenylpropylamino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate has a molecular weight of 329.42 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylpropylamino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate is sourced from PubChem (CID 8567357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).