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

C23H17Cl2NO2S — CID 19299446

IUPAC(E)-N-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1cccc(SCC(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C23H17Cl2NO2S/c24-17-10-11-20(21(25)13-17)22(27)15-29-19-8-4-7-18(14-19)26-23(28)12-9-16-5-2-1-3-6-16/h1-14H,15H2,(H,26,28)/b12-9+
InChIKeyQQPKLCFGXVBAML-FMIVXFBMSA-N
MW442.37 g/mol
LogP6.62
Rot. Bonds7

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

(E)-N-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide (PubChem CID 19299446) has the molecular formula C23H17Cl2NO2S and a molecular weight of 442.37 g/mol. Its IUPAC name is (E)-N-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
PubChem CID19299446
Molecular FormulaC23H17Cl2NO2S
Molecular Weight442.37 g/mol
Exact Mass441.04
IUPAC Name(E)-N-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1cccc(SCC(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C23H17Cl2NO2S/c24-17-10-11-20(21(25)13-17)22(27)15-29-19-8-4-7-18(14-19)26-23(28)12-9-16-5-2-1-3-6-16/h1-14H,15H2,(H,26,28)/b12-9+
InChIKeyQQPKLCFGXVBAML-FMIVXFBMSA-N
XLogP6.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.37
LogP ≤ 56.62
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

N-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 19299392
(E)-N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18901879
N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301139
N-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 19299752
(E)-N-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 19299456
(E)-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18901896
N-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 19299824
(E)-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18901911
N-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301625
N-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301355
4-[[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 18901930
ethyl 3-oxo-4-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoate
CID 19318472

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide (CID 19299446) is (E)-N-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)Nc1cccc(SCC(=O)c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of (E)-N-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
The InChIKey is QQPKLCFGXVBAML-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H17Cl2NO2S/c24-17-10-11-20(21(25)13-17)22(27)15-29-19-8-4-7-18(14-19)26-23(28)12-9-16-5-2-1-3-6-16/h1-14H,15H2,(H,26,28)/b12-9+.
What are the key properties of (E)-N-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
(E)-N-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide has a molecular weight of 442.37 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 19299446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).