4-(4-chlorophenyl)-6-[(E)-2-(4-chlorophenyl)ethenyl]-2-phenacylsulfanylpyridine-3-carbonitrile

C28H18Cl2N2OS — CID 11134893

IUPAC4-(4-chlorophenyl)-6-[(E)-2-(4-chlorophenyl)ethenyl]-2-phenacylsulfanylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)cc(/C=C/c2ccc(Cl)cc2)nc1SCC(=O)c1ccccc1
InChIInChI=1S/C28H18Cl2N2OS/c29-22-11-6-19(7-12-22)8-15-24-16-25(20-9-13-23(30)14-10-20)26(17-31)28(32-24)34-18-27(33)21-4-2-1-3-5-21/h1-16H,18H2/b15-8+
InChIKeyOIBJBTVDVBFFBB-OVCLIPMQSA-N
MW501.44 g/mol
LogP8.07
Rot. Bonds7

About 4-(4-chlorophenyl)-6-[(E)-2-(4-chlorophenyl)ethenyl]-2-phenacylsulfanylpyridine-3-carbonitrile

4-(4-chlorophenyl)-6-[(E)-2-(4-chlorophenyl)ethenyl]-2-phenacylsulfanylpyridine-3-carbonitrile (PubChem CID 11134893) has the molecular formula C28H18Cl2N2OS and a molecular weight of 501.44 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-6-[(E)-2-(4-chlorophenyl)ethenyl]-2-phenacylsulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-6-[(E)-2-(4-chlorophenyl)ethenyl]-2-phenacylsulfanylpyridine-3-carbonitrile
PubChem CID11134893
Molecular FormulaC28H18Cl2N2OS
Molecular Weight501.44 g/mol
Exact Mass500.05
IUPAC Name4-(4-chlorophenyl)-6-[(E)-2-(4-chlorophenyl)ethenyl]-2-phenacylsulfanylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)cc(/C=C/c2ccc(Cl)cc2)nc1SCC(=O)c1ccccc1
InChIInChI=1S/C28H18Cl2N2OS/c29-22-11-6-19(7-12-22)8-15-24-16-25(20-9-13-23(30)14-10-20)26(17-31)28(32-24)34-18-27(33)21-4-2-1-3-5-21/h1-16H,18H2/b15-8+
InChIKeyOIBJBTVDVBFFBB-OVCLIPMQSA-N
XLogP8.07
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.44
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-naphthalen-1-yl-4-phenylpyridine-3-carbonitrile
CID 3292425
2-amino-4-(4-chlorophenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile
CID 1046975
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-tert-butyl-4-phenylpyridine-3-carbonitrile
CID 3769407
N-(4-chlorophenyl)-2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3165492
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(3,4-dimethoxyphenyl)-6-pyridin-3-ylpyridine-3-carbonitrile
CID 155811577
4-(4-chlorophenyl)-6-(4-methylphenyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylpyridine-3-carbonitrile
CID 3165565
N-(4-bromophenyl)-2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3128693
2-amino-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)pyridine-3,5-dicarbonitrile
CID 58739776
N'-[2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetyl]-3-nitrobenzohydrazide
CID 3132366
2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3165643
methyl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
CID 1035693
2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 3123147

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-6-[(E)-2-(4-chlorophenyl)ethenyl]-2-phenacylsulfanylpyridine-3-carbonitrile?
The IUPAC name of 4-(4-chlorophenyl)-6-[(E)-2-(4-chlorophenyl)ethenyl]-2-phenacylsulfanylpyridine-3-carbonitrile (CID 11134893) is 4-(4-chlorophenyl)-6-[(E)-2-(4-chlorophenyl)ethenyl]-2-phenacylsulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-6-[(E)-2-(4-chlorophenyl)ethenyl]-2-phenacylsulfanylpyridine-3-carbonitrile?
The canonical SMILES for 4-(4-chlorophenyl)-6-[(E)-2-(4-chlorophenyl)ethenyl]-2-phenacylsulfanylpyridine-3-carbonitrile is N#Cc1c(-c2ccc(Cl)cc2)cc(/C=C/c2ccc(Cl)cc2)nc1SCC(=O)c1ccccc1.
What is the InChIKey of 4-(4-chlorophenyl)-6-[(E)-2-(4-chlorophenyl)ethenyl]-2-phenacylsulfanylpyridine-3-carbonitrile?
The InChIKey is OIBJBTVDVBFFBB-OVCLIPMQSA-N. The full InChI is InChI=1S/C28H18Cl2N2OS/c29-22-11-6-19(7-12-22)8-15-24-16-25(20-9-13-23(30)14-10-20)26(17-31)28(32-24)34-18-27(33)21-4-2-1-3-5-21/h1-16H,18H2/b15-8+.
What are the key properties of 4-(4-chlorophenyl)-6-[(E)-2-(4-chlorophenyl)ethenyl]-2-phenacylsulfanylpyridine-3-carbonitrile?
4-(4-chlorophenyl)-6-[(E)-2-(4-chlorophenyl)ethenyl]-2-phenacylsulfanylpyridine-3-carbonitrile has a molecular weight of 501.44 g/mol, XLogP of 8.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-6-[(E)-2-(4-chlorophenyl)ethenyl]-2-phenacylsulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 11134893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).