(E)-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide

C23H19FN2O2S — CID 18901911

IUPAC(E)-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1cccc(SCC(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C23H19FN2O2S/c24-18-10-12-19(13-11-18)25-23(28)16-29-21-8-4-7-20(15-21)26-22(27)14-9-17-5-2-1-3-6-17/h1-15H,16H2,(H,25,28)(H,26,27)/b14-9+
InChIKeyGTQIDVRNVIXKBM-NTEUORMPSA-N
MW406.48 g/mol
LogP5.21
Rot. Bonds7

About (E)-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide

(E)-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide (PubChem CID 18901911) has the molecular formula C23H19FN2O2S and a molecular weight of 406.48 g/mol. Its IUPAC name is (E)-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
PubChem CID18901911
Molecular FormulaC23H19FN2O2S
Molecular Weight406.48 g/mol
Exact Mass406.12
IUPAC Name(E)-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1cccc(SCC(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C23H19FN2O2S/c24-18-10-12-19(13-11-18)25-23(28)16-29-21-8-4-7-20(15-21)26-22(27)14-9-17-5-2-1-3-6-17/h1-15H,16H2,(H,25,28)(H,26,27)/b14-9+
InChIKeyGTQIDVRNVIXKBM-NTEUORMPSA-N
XLogP5.21
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 18901930
(E)-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18901896
(E)-N-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18901917
(E)-N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18901879
N-(4-fluorophenyl)-2-phenylsulfanylacetamide
CID 532041
(E)-N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 22779668
ethyl 3-oxo-4-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoate
CID 19318472
4-fluoro-N-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylphenyl]benzamide
CID 18904222
(E)-N-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 19299446
(E)-4-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896789
(E)-N-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 19299456
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907338

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide (CID 18901911) is (E)-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)Nc1cccc(SCC(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of (E)-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
The InChIKey is GTQIDVRNVIXKBM-NTEUORMPSA-N. The full InChI is InChI=1S/C23H19FN2O2S/c24-18-10-12-19(13-11-18)25-23(28)16-29-21-8-4-7-20(15-21)26-22(27)14-9-17-5-2-1-3-6-17/h1-15H,16H2,(H,25,28)(H,26,27)/b14-9+.
What are the key properties of (E)-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
(E)-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide has a molecular weight of 406.48 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 18901911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).