3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide

C22H15ClN2O2S — CID 3951523

IUPAC3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(Sc2ccc(Cl)cc2)cc1)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C22H15ClN2O2S/c23-17-3-11-21(12-4-17)28-20-9-1-15(2-10-20)13-16(14-24)22(27)25-18-5-7-19(26)8-6-18/h1-13,26H,(H,25,27)
InChIKeyOYQJTDHGFGNGSL-UHFFFAOYSA-N
MW406.89 g/mol
LogP5.74
Rot. Bonds5

About 3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide

3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 3951523) has the molecular formula C22H15ClN2O2S and a molecular weight of 406.89 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
PubChem CID3951523
Molecular FormulaC22H15ClN2O2S
Molecular Weight406.89 g/mol
Exact Mass406.05
IUPAC Name3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(Sc2ccc(Cl)cc2)cc1)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C22H15ClN2O2S/c23-17-3-11-21(12-4-17)28-20-9-1-15(2-10-20)13-16(14-24)22(27)25-18-5-7-19(26)8-6-18/h1-13,26H,(H,25,27)
InChIKeyOYQJTDHGFGNGSL-UHFFFAOYSA-N
XLogP5.74
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.89
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(4-bromophenyl)-3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyanoprop-2-enamide
CID 126109410
(Z)-2-cyano-N,3-bis(4-hydroxyphenyl)prop-2-enamide
CID 869414
(Z)-3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1251627
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 2383887
(E)-N-(3-chlorophenyl)-2-cyano-3-(4-hydroxyphenyl)prop-2-enamide
CID 21206054
(Z)-N-(4-chlorophenyl)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 1270006
N-(4-chlorophenyl)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enamide
CID 1354799
methyl 4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 1268757
(E)-2-cyano-N-(4-ethylphenyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 7967214
(Z)-3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-N-(2-ethylphenyl)prop-2-enamide
CID 126102160
N-(4-chlorophenyl)-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide
CID 3839251
3-(4-chlorophenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide
CID 4147668

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The IUPAC name of 3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (CID 3951523) is 3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for 3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for 3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is N#CC(=Cc1ccc(Sc2ccc(Cl)cc2)cc1)C(=O)Nc1ccc(O)cc1.
What is the InChIKey of 3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The InChIKey is OYQJTDHGFGNGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O2S/c23-17-3-11-21(12-4-17)28-20-9-1-15(2-10-20)13-16(14-24)22(27)25-18-5-7-19(26)8-6-18/h1-13,26H,(H,25,27).
What are the key properties of 3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 406.89 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 3951523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).