[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

C20H20FNO3S — CID 9230921

IUPAC[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCSc1ccc(CN(C)C(=O)COC(=O)/C=C/c2cccc(F)c2)cc1
InChIInChI=1S/C20H20FNO3S/c1-22(13-16-6-9-18(26-2)10-7-16)19(23)14-25-20(24)11-8-15-4-3-5-17(21)12-15/h3-12H,13-14H2,1-2H3/b11-8+
InChIKeyDGTGBTIBLWTWMZ-DHZHZOJOSA-N
MW373.45 g/mol
LogP3.76
Rot. Bonds7

About [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 9230921) has the molecular formula C20H20FNO3S and a molecular weight of 373.45 g/mol. Its IUPAC name is [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
PubChem CID9230921
Molecular FormulaC20H20FNO3S
Molecular Weight373.45 g/mol
Exact Mass373.11
IUPAC Name[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCSc1ccc(CN(C)C(=O)COC(=O)/C=C/c2cccc(F)c2)cc1
InChIInChI=1S/C20H20FNO3S/c1-22(13-16-6-9-18(26-2)10-7-16)19(23)14-25-20(24)11-8-15-4-3-5-17(21)12-15/h3-12H,13-14H2,1-2H3/b11-8+
InChIKeyDGTGBTIBLWTWMZ-DHZHZOJOSA-N
XLogP3.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.76
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-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 2400868
[2-[1-(4-Fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 25161535
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 6213461
2-[Methyl(phenylmethyl)amino]-2-oxoethyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 25161532
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2385611
[(Z)-4-[benzyl-(2-phenylsulfanylacetyl)amino]but-2-enyl] acetate
CID 10642853
[(1R)-2-(benzylamino)-1-(4-methylphenyl)sulfanyl-2-oxoethyl] acetate
CID 101400149
[2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2364427
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2415772
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 2525371
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2583503
[2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
CID 3570861

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (CID 9230921) is [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is CSc1ccc(CN(C)C(=O)COC(=O)/C=C/c2cccc(F)c2)cc1.
What is the InChIKey of [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is DGTGBTIBLWTWMZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H20FNO3S/c1-22(13-16-6-9-18(26-2)10-7-16)19(23)14-25-20(24)11-8-15-4-3-5-17(21)12-15/h3-12H,13-14H2,1-2H3/b11-8+.
What are the key properties of [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 373.45 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 9230921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).