[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate

C17H16FNO3S — CID 55400373

IUPAC[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESCN(Cc1ccccc1F)C(=O)COC(=O)/C=C/c1ccsc1
InChIInChI=1S/C17H16FNO3S/c1-19(10-14-4-2-3-5-15(14)18)16(20)11-22-17(21)7-6-13-8-9-23-12-13/h2-9,12H,10-11H2,1H3/b7-6+
InChIKeyZVBMXFBGEMFJOJ-VOTSOKGWSA-N
MW333.38 g/mol
LogP3.10
Rot. Bonds6

About [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate

[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate (PubChem CID 55400373) has the molecular formula C17H16FNO3S and a molecular weight of 333.38 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
PubChem CID55400373
Molecular FormulaC17H16FNO3S
Molecular Weight333.38 g/mol
Exact Mass333.08
IUPAC Name[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESCN(Cc1ccccc1F)C(=O)COC(=O)/C=C/c1ccsc1
InChIInChI=1S/C17H16FNO3S/c1-19(10-14-4-2-3-5-15(14)18)16(20)11-22-17(21)7-6-13-8-9-23-12-13/h2-9,12H,10-11H2,1H3/b7-6+
InChIKeyZVBMXFBGEMFJOJ-VOTSOKGWSA-N
XLogP3.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2413047
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552529
[2-(benzhydrylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2348205
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24980020
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2346641
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-phenylprop-2-enoate
CID 2508983
Thiophene-2-carboxylic acid 1-(4-fluoro-benzylcarbamoyl)-2-methyl-propyl ester
CID 3220265
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 6217919
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 6219339
2-fluoro-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)benzamide
CID 49670496
2-((4-fluorophenyl)thio)-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)acetamide
CID 49676622
4-fluoro-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)benzamide
CID 49716383

Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The IUPAC name of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate (CID 55400373) is [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate.
What is the SMILES notation for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The canonical SMILES for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate is CN(Cc1ccccc1F)C(=O)COC(=O)/C=C/c1ccsc1.
What is the InChIKey of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The InChIKey is ZVBMXFBGEMFJOJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H16FNO3S/c1-19(10-14-4-2-3-5-15(14)18)16(20)11-22-17(21)7-6-13-8-9-23-12-13/h2-9,12H,10-11H2,1H3/b7-6+.
What are the key properties of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate has a molecular weight of 333.38 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate is sourced from PubChem (CID 55400373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).