(E)-3-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]prop-2-enamide

C19H19FN2O2S — CID 51144379

IUPAC(E)-3-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]prop-2-enamide
SMILESCSc1ccccc1NC(=O)CN(C)C(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C19H19FN2O2S/c1-22(19(24)12-9-14-7-10-15(20)11-8-14)13-18(23)21-16-5-3-4-6-17(16)25-2/h3-12H,13H2,1-2H3,(H,21,23)/b12-9+
InChIKeyAMLZFJSOLZTCMX-FMIVXFBMSA-N
MW358.44 g/mol
LogP3.66
Rot. Bonds6

About (E)-3-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]prop-2-enamide

(E)-3-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]prop-2-enamide (PubChem CID 51144379) has the molecular formula C19H19FN2O2S and a molecular weight of 358.44 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]prop-2-enamide
PubChem CID51144379
Molecular FormulaC19H19FN2O2S
Molecular Weight358.44 g/mol
Exact Mass358.12
IUPAC Name(E)-3-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]prop-2-enamide
SMILESCSc1ccccc1NC(=O)CN(C)C(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C19H19FN2O2S/c1-22(19(24)12-9-14-7-10-15(20)11-8-14)13-18(23)21-16-5-3-4-6-17(16)25-2/h3-12H,13H2,1-2H3,(H,21,23)/b12-9+
InChIKeyAMLZFJSOLZTCMX-FMIVXFBMSA-N
XLogP3.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chlorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]prop-2-enamide
CID 7969609
3-(4-fluorophenyl)-N-(2-methylsulfanylphenyl)prop-2-enamide
CID 4798657
(E)-3-(4-fluorophenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide
CID 2127655
(E)-3-(4-fluorophenyl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 8752648
(E)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-quinolin-8-ylprop-2-enamide
CID 51333791
2,4-difluoro-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]benzamide
CID 2568683
2-[2-(4-fluorophenyl)sulfanylethyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 8558876
(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9089683
methyl 4-[3-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate
CID 78773378
2-chloro-4-fluoro-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]benzamide
CID 38765269
5-fluoro-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1H-indole-2-carboxamide
CID 38769661
(E)-N-[2-(2-ethylanilino)-2-oxoethyl]-3-[4-(methanesulfonamido)phenyl]-N-methylprop-2-enamide
CID 46564044

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]prop-2-enamide (CID 51144379) is (E)-3-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]prop-2-enamide is CSc1ccccc1NC(=O)CN(C)C(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]prop-2-enamide?
The InChIKey is AMLZFJSOLZTCMX-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H19FN2O2S/c1-22(19(24)12-9-14-7-10-15(20)11-8-14)13-18(23)21-16-5-3-4-6-17(16)25-2/h3-12H,13H2,1-2H3,(H,21,23)/b12-9+.
What are the key properties of (E)-3-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]prop-2-enamide?
(E)-3-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]prop-2-enamide has a molecular weight of 358.44 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 51144379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).