[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate

C18H18BrNO3S — CID 7881313

IUPAC[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCC(=O)N[C@@H](C)c2cccs2)c(Br)c1
InChIInChI=1S/C18H18BrNO3S/c1-12-5-6-14(15(19)10-12)7-8-18(22)23-11-17(21)20-13(2)16-4-3-9-24-16/h3-10,13H,11H2,1-2H3,(H,20,21)/b8-7+/t13-/m0/s1
InChIKeyHICYVUVQFZFYRB-GWJCSSMESA-N
MW408.32 g/mol
LogP4.25
Rot. Bonds6

About [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate

[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate (PubChem CID 7881313) has the molecular formula C18H18BrNO3S and a molecular weight of 408.32 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
PubChem CID7881313
Molecular FormulaC18H18BrNO3S
Molecular Weight408.32 g/mol
Exact Mass407.02
IUPAC Name[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCC(=O)N[C@@H](C)c2cccs2)c(Br)c1
InChIInChI=1S/C18H18BrNO3S/c1-12-5-6-14(15(19)10-12)7-8-18(22)23-11-17(21)20-13(2)16-4-3-9-24-16/h3-10,13H,11H2,1-2H3,(H,20,21)/b8-7+/t13-/m0/s1
InChIKeyHICYVUVQFZFYRB-GWJCSSMESA-N
XLogP4.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 54.25
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-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849630
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 8624915
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852184
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 8663460
[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-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8653663
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881494
[2-(2-chloroanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881484
2-(2,5-dimethylphenoxy)-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 8910471
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8658032
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648173
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7835237

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate (CID 7881313) is [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C/C(=O)OCC(=O)N[C@@H](C)c2cccs2)c(Br)c1.
What is the InChIKey of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
The InChIKey is HICYVUVQFZFYRB-GWJCSSMESA-N. The full InChI is InChI=1S/C18H18BrNO3S/c1-12-5-6-14(15(19)10-12)7-8-18(22)23-11-17(21)20-13(2)16-4-3-9-24-16/h3-10,13H,11H2,1-2H3,(H,20,21)/b8-7+/t13-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate has a molecular weight of 408.32 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 7881313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).