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

C19H18FNO3S — CID 2525371

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)OCC(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C19H18FNO3S/c1-25-17-9-4-14(5-10-17)6-11-19(23)24-13-18(22)21-12-15-2-7-16(20)8-3-15/h2-11H,12-13H2,1H3,(H,21,22)/b11-6+
InChIKeyUWSACTVUGRIHQV-IZZDOVSWSA-N
MW359.42 g/mol
LogP3.42
Rot. Bonds7

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

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (PubChem CID 2525371) has the molecular formula C19H18FNO3S and a molecular weight of 359.42 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
PubChem CID2525371
Molecular FormulaC19H18FNO3S
Molecular Weight359.42 g/mol
Exact Mass359.10
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)OCC(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C19H18FNO3S/c1-25-17-9-4-14(5-10-17)6-11-19(23)24-13-18(22)21-12-15-2-7-16(20)8-3-15/h2-11H,12-13H2,1H3,(H,21,22)/b11-6+
InChIKeyUWSACTVUGRIHQV-IZZDOVSWSA-N
XLogP3.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.42
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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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (CID 2525371) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is CSc1ccc(/C=C/C(=O)OCC(=O)NCc2ccc(F)cc2)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The InChIKey is UWSACTVUGRIHQV-IZZDOVSWSA-N. The full InChI is InChI=1S/C19H18FNO3S/c1-25-17-9-4-14(5-10-17)6-11-19(23)24-13-18(22)21-12-15-2-7-16(20)8-3-15/h2-11H,12-13H2,1H3,(H,21,22)/b11-6+.
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate has a molecular weight of 359.42 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 2525371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).