[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(2-methylphenyl)prop-2-enoate

C18H19NO3S — CID 7849630

IUPAC[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(2-methylphenyl)prop-2-enoate
SMILESCc1ccccc1/C=C/C(=O)OCC(=O)N[C@H](C)c1cccs1
InChIInChI=1S/C18H19NO3S/c1-13-6-3-4-7-15(13)9-10-18(21)22-12-17(20)19-14(2)16-8-5-11-23-16/h3-11,14H,12H2,1-2H3,(H,19,20)/b10-9+/t14-/m1/s1
InChIKeyLTYPZIUPVJSXAH-ATWMFIQVSA-N
MW329.42 g/mol
LogP3.49
Rot. Bonds6

About [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(2-methylphenyl)prop-2-enoate

[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(2-methylphenyl)prop-2-enoate (PubChem CID 7849630) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(2-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(2-methylphenyl)prop-2-enoate
PubChem CID7849630
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(2-methylphenyl)prop-2-enoate
SMILESCc1ccccc1/C=C/C(=O)OCC(=O)N[C@H](C)c1cccs1
InChIInChI=1S/C18H19NO3S/c1-13-6-3-4-7-15(13)9-10-18(21)22-12-17(20)19-14(2)16-8-5-11-23-16/h3-11,14H,12H2,1-2H3,(H,19,20)/b10-9+/t14-/m1/s1
InChIKeyLTYPZIUPVJSXAH-ATWMFIQVSA-N
XLogP3.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.49
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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Related Compounds

[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881313
[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 8560218
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852184
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8654503
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 8663460
[2-(carbamoylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849728
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648173
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849617
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849615
(2-benzamido-2-oxoethyl) (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849819
1-O-methyl 4-O-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] benzene-1,4-dicarboxylate
CID 7296474
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-(2-formylphenoxy)acetate
CID 8608475

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(2-methylphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(2-methylphenyl)prop-2-enoate (CID 7849630) is [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(2-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(2-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(2-methylphenyl)prop-2-enoate is Cc1ccccc1/C=C/C(=O)OCC(=O)N[C@H](C)c1cccs1.
What is the InChIKey of [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(2-methylphenyl)prop-2-enoate?
The InChIKey is LTYPZIUPVJSXAH-ATWMFIQVSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-13-6-3-4-7-15(13)9-10-18(21)22-12-17(20)19-14(2)16-8-5-11-23-16/h3-11,14H,12H2,1-2H3,(H,19,20)/b10-9+/t14-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(2-methylphenyl)prop-2-enoate?
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(2-methylphenyl)prop-2-enoate has a molecular weight of 329.42 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(2-methylphenyl)prop-2-enoate is sourced from PubChem (CID 7849630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).