(E)-N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide

C23H18Cl2N2O2S — CID 18901879

IUPAC(E)-N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1cccc(SCC(=O)Nc2cccc(Cl)c2Cl)c1
InChIInChI=1S/C23H18Cl2N2O2S/c24-19-10-5-11-20(23(19)25)27-22(29)15-30-18-9-4-8-17(14-18)26-21(28)13-12-16-6-2-1-3-7-16/h1-14H,15H2,(H,26,28)(H,27,29)/b13-12+
InChIKeyHSLLYTBNRBUSTP-OUKQBFOZSA-N
MW457.38 g/mol
LogP6.38
Rot. Bonds7

About (E)-N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide

(E)-N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide (PubChem CID 18901879) has the molecular formula C23H18Cl2N2O2S and a molecular weight of 457.38 g/mol. Its IUPAC name is (E)-N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
PubChem CID18901879
Molecular FormulaC23H18Cl2N2O2S
Molecular Weight457.38 g/mol
Exact Mass456.05
IUPAC Name(E)-N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1cccc(SCC(=O)Nc2cccc(Cl)c2Cl)c1
InChIInChI=1S/C23H18Cl2N2O2S/c24-19-10-5-11-20(23(19)25)27-22(29)15-30-18-9-4-8-17(14-18)26-21(28)13-12-16-6-2-1-3-7-16/h1-14H,15H2,(H,26,28)(H,27,29)/b13-12+
InChIKeyHSLLYTBNRBUSTP-OUKQBFOZSA-N
XLogP6.38
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.38
LogP ≤ 56.38
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

(E)-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18901896
(E)-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18901911
4-[[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 18901930
N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]butanamide
CID 18901591
(E)-N-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 19299446
(E)-N-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18901917
4-chloro-3-[[2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 23096235
N-[(E)-3-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19312592
N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide
CID 18904471
N-(2-chlorophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide
CID 18901944
ethyl 3-oxo-4-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoate
CID 19318472
(E)-4-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896784

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide (CID 18901879) is (E)-N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)Nc1cccc(SCC(=O)Nc2cccc(Cl)c2Cl)c1.
What is the InChIKey of (E)-N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
The InChIKey is HSLLYTBNRBUSTP-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H18Cl2N2O2S/c24-19-10-5-11-20(23(19)25)27-22(29)15-30-18-9-4-8-17(14-18)26-21(28)13-12-16-6-2-1-3-7-16/h1-14H,15H2,(H,26,28)(H,27,29)/b13-12+.
What are the key properties of (E)-N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
(E)-N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide has a molecular weight of 457.38 g/mol, XLogP of 6.38, 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-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 18901879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).