[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate

C18H19NO3S — CID 9061008

IUPAC[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCc1cccc(/C=C/C(=O)OCC(=O)NCCc2cccs2)c1
InChIInChI=1S/C18H19NO3S/c1-14-4-2-5-15(12-14)7-8-18(21)22-13-17(20)19-10-9-16-6-3-11-23-16/h2-8,11-12H,9-10,13H2,1H3,(H,19,20)/b8-7+
InChIKeyURRYASYJVXTPIJ-BQYQJAHWSA-N
MW329.42 g/mol
LogP2.97
Rot. Bonds7

About [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate

[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate (PubChem CID 9061008) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate
PubChem CID9061008
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCc1cccc(/C=C/C(=O)OCC(=O)NCCc2cccs2)c1
InChIInChI=1S/C18H19NO3S/c1-14-4-2-5-15(12-14)7-8-18(21)22-13-17(20)19-10-9-16-6-3-11-23-16/h2-8,11-12H,9-10,13H2,1H3,(H,19,20)/b8-7+
InChIKeyURRYASYJVXTPIJ-BQYQJAHWSA-N
XLogP2.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.97
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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Related Compounds

[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 27043966
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883145
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 8954669
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8568737
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882664
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8956023
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883164
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882683
bis[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-but-2-enedioate
CID 35700522
2-(2,6-dimethylphenoxy)-N-(2-thiophen-2-ylethyl)acetamide
CID 27770102
[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8568716
[2-(1-adamantylamino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883105

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate (CID 9061008) is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate is Cc1cccc(/C=C/C(=O)OCC(=O)NCCc2cccs2)c1.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate?
The InChIKey is URRYASYJVXTPIJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-14-4-2-5-15(12-14)7-8-18(21)22-13-17(20)19-10-9-16-6-3-11-23-16/h2-8,11-12H,9-10,13H2,1H3,(H,19,20)/b8-7+.
What are the key properties of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate?
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate has a molecular weight of 329.42 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate is sourced from PubChem (CID 9061008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).