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

C20H20FNO3S — CID 7953309

IUPAC[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)OCC(=O)N(C)Cc2cccc(F)c2)cc1
InChIInChI=1S/C20H20FNO3S/c1-22(13-16-4-3-5-17(21)12-16)19(23)14-25-20(24)11-8-15-6-9-18(26-2)10-7-15/h3-12H,13-14H2,1-2H3/b11-8+
InChIKeyFKCWGWAHFJMFGJ-DHZHZOJOSA-N
MW373.45 g/mol
LogP3.76
Rot. Bonds7

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

[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (PubChem CID 7953309) has the molecular formula C20H20FNO3S and a molecular weight of 373.45 g/mol. Its IUPAC name is [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
PubChem CID7953309
Molecular FormulaC20H20FNO3S
Molecular Weight373.45 g/mol
Exact Mass373.11
IUPAC Name[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)OCC(=O)N(C)Cc2cccc(F)c2)cc1
InChIInChI=1S/C20H20FNO3S/c1-22(13-16-4-3-5-17(21)12-16)19(23)14-25-20(24)11-8-15-6-9-18(26-2)10-7-15/h3-12H,13-14H2,1-2H3/b11-8+
InChIKeyFKCWGWAHFJMFGJ-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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Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The IUPAC name of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (CID 7953309) is [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is CSc1ccc(/C=C/C(=O)OCC(=O)N(C)Cc2cccc(F)c2)cc1.
What is the InChIKey of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The InChIKey is FKCWGWAHFJMFGJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H20FNO3S/c1-22(13-16-4-3-5-17(21)12-16)19(23)14-25-20(24)11-8-15-6-9-18(26-2)10-7-15/h3-12H,13-14H2,1-2H3/b11-8+.
What are the key properties of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)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-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 7953309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).