[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (E)-3-thiophen-3-ylprop-2-enoate

C19H21NO3S — CID 7550476

IUPAC[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESCCC[C@@H](NC(=O)COC(=O)/C=C/c1ccsc1)c1ccccc1
InChIInChI=1S/C19H21NO3S/c1-2-6-17(16-7-4-3-5-8-16)20-18(21)13-23-19(22)10-9-15-11-12-24-14-15/h3-5,7-12,14,17H,2,6,13H2,1H3,(H,20,21)/b10-9+/t17-/m1/s1
InChIKeyKQRGYKGZIPTCIX-OAGJVSPASA-N
MW343.45 g/mol
LogP3.96
Rot. Bonds8

About [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (E)-3-thiophen-3-ylprop-2-enoate

[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (E)-3-thiophen-3-ylprop-2-enoate (PubChem CID 7550476) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (E)-3-thiophen-3-ylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (E)-3-thiophen-3-ylprop-2-enoate
PubChem CID7550476
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESCCC[C@@H](NC(=O)COC(=O)/C=C/c1ccsc1)c1ccccc1
InChIInChI=1S/C19H21NO3S/c1-2-6-17(16-7-4-3-5-8-16)20-18(21)13-23-19(22)10-9-15-11-12-24-14-15/h3-5,7-12,14,17H,2,6,13H2,1H3,(H,20,21)/b10-9+/t17-/m1/s1
InChIKeyKQRGYKGZIPTCIX-OAGJVSPASA-N
XLogP3.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.96
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

[(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8568838
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8567295
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7518789
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8674007
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7852887
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 18280910
[2-oxo-2-(3-phenylpropylamino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8567357
[2-oxo-2-(4-phenoxyanilino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549863
[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549850
[2-(2-benzylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549980
(E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-thiophen-3-ylprop-2-enamide
CID 59578751
[2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549949

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The IUPAC name of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (E)-3-thiophen-3-ylprop-2-enoate (CID 7550476) is [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (E)-3-thiophen-3-ylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The canonical SMILES for [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (E)-3-thiophen-3-ylprop-2-enoate is CCC[C@@H](NC(=O)COC(=O)/C=C/c1ccsc1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The InChIKey is KQRGYKGZIPTCIX-OAGJVSPASA-N. The full InChI is InChI=1S/C19H21NO3S/c1-2-6-17(16-7-4-3-5-8-16)20-18(21)13-23-19(22)10-9-15-11-12-24-14-15/h3-5,7-12,14,17H,2,6,13H2,1H3,(H,20,21)/b10-9+/t17-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (E)-3-thiophen-3-ylprop-2-enoate?
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (E)-3-thiophen-3-ylprop-2-enoate has a molecular weight of 343.45 g/mol, XLogP of 3.96, 8 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-phenylbutyl]amino]ethyl] (E)-3-thiophen-3-ylprop-2-enoate is sourced from PubChem (CID 7550476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).