[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

C22H18FNO3S — CID 9334071

IUPAC[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(F)cc1)N[C@@H](c1ccccc1)c1cccs1
InChIInChI=1S/C22H18FNO3S/c23-18-11-8-16(9-12-18)10-13-21(26)27-15-20(25)24-22(19-7-4-14-28-19)17-5-2-1-3-6-17/h1-14,22H,15H2,(H,24,25)/b13-10+/t22-/m0/s1
InChIKeyFCMFKALYHMMITN-FLSMSTFGSA-N
MW395.46 g/mol
LogP4.35
Rot. Bonds7

About [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 9334071) has the molecular formula C22H18FNO3S and a molecular weight of 395.46 g/mol. Its IUPAC name is [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID9334071
Molecular FormulaC22H18FNO3S
Molecular Weight395.46 g/mol
Exact Mass395.10
IUPAC Name[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(F)cc1)N[C@@H](c1ccccc1)c1cccs1
InChIInChI=1S/C22H18FNO3S/c23-18-11-8-16(9-12-18)10-13-21(26)27-15-20(25)24-22(19-7-4-14-28-19)17-5-2-1-3-6-17/h1-14,22H,15H2,(H,24,25)/b13-10+/t22-/m0/s1
InChIKeyFCMFKALYHMMITN-FLSMSTFGSA-N
XLogP4.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.35
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-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8588237
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 55400451
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (E)-but-2-enoate
CID 9081020
(E)-3-(4-fluorophenyl)-N-[(R)-phenyl(thiophen-2-yl)methyl]prop-2-enamide
CID 8853725
[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-methylbut-2-enoate
CID 9290917
[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-formylbenzoate
CID 9019761
[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-formylbenzoate
CID 9019762
[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] (2S)-2-phenoxypropanoate
CID 9348416
[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 2,6-difluorobenzoate
CID 46828846
2-(2-fluorophenoxy)-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 9011592
[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845501
[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-oxopentanoate
CID 9199170

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (CID 9334071) is [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(F)cc1)N[C@@H](c1ccccc1)c1cccs1.
What is the InChIKey of [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is FCMFKALYHMMITN-FLSMSTFGSA-N. The full InChI is InChI=1S/C22H18FNO3S/c23-18-11-8-16(9-12-18)10-13-21(26)27-15-20(25)24-22(19-7-4-14-28-19)17-5-2-1-3-6-17/h1-14,22H,15H2,(H,24,25)/b13-10+/t22-/m0/s1.
What are the key properties of [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 395.46 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 9334071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).