2-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-6-phenylpyridine-3-carbonitrile

C25H15Cl2FN2S — CID 3812369

IUPAC2-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-6-phenylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1SCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H15Cl2FN2S/c26-22-11-6-16(12-23(22)27)15-31-25-21(14-29)20(17-7-9-19(28)10-8-17)13-24(30-25)18-4-2-1-3-5-18/h1-13H,15H2
InChIKeyOSHZWTMHYUKMSV-UHFFFAOYSA-N
MW465.38 g/mol
LogP8.03
Rot. Bonds5

About 2-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-6-phenylpyridine-3-carbonitrile

2-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-6-phenylpyridine-3-carbonitrile (PubChem CID 3812369) has the molecular formula C25H15Cl2FN2S and a molecular weight of 465.38 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-6-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-6-phenylpyridine-3-carbonitrile
PubChem CID3812369
Molecular FormulaC25H15Cl2FN2S
Molecular Weight465.38 g/mol
Exact Mass464.03
IUPAC Name2-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-6-phenylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1SCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H15Cl2FN2S/c26-22-11-6-16(12-23(22)27)15-31-25-21(14-29)20(17-7-9-19(28)10-8-17)13-24(30-25)18-4-2-1-3-5-18/h1-13H,15H2
InChIKeyOSHZWTMHYUKMSV-UHFFFAOYSA-N
XLogP8.03
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.38
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(4-Chloro-phenyl)-3-cyano-6-phenyl-pyridin-2-ylsulfanyl]-acetic acid
CID 1117435
5-(4-Chlorophenyl)-6-(2,4-dichlorophenyl)-2-(4-fluorophenylthio)nicotinonitrile
CID 10311095
2-(4-Chloro-benzylsulfanyl)-5,6,7,8-tetrahydro-quinoline-3-carbonitrile
CID 697581
6-(3,4-Dichlorophenyl)-2-{[2-(4-morpholinyl)ethyl]thio}-4-(trifluoromethyl)nicotinonitrile
CID 1301867
2-[(3-chlorobenzyl)sulfanyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 1773874
2-((4-Chlorobenzyl)thio)-6-(2-thienyl)-4-(trifluoromethyl)nicotinonitrile
CID 1889662
2-[(3,4-Dichlorophenyl)methylthio]-6-(3-pyridinyl)-3-pyridinecarbonitrile
CID 1543852
(Z)-2-(3,4-dichlorophenyl)-3-[2-(methylsulfanyl)-3-quinolinyl]-2-propenenitrile
CID 5939401
Nicotinonitrile, 5-chloro-2-(4-chlorobenzylsulfanyl)-4,6-dimethyl-
CID 714283
2-{[(4-Chlorophenyl)methyl]sulfanyl}-4,6-dimethylpyridine-3-carbonitrile
CID 691477
5-[(2-Chloro-6-fluorophenyl)methyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 2805366
2-[(2,4-Dichlorophenyl)methylthio]-4,6-diphenylpyridine-3-carbonitrile
CID 3133258

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-6-phenylpyridine-3-carbonitrile?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-6-phenylpyridine-3-carbonitrile (CID 3812369) is 2-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-6-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-6-phenylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-6-phenylpyridine-3-carbonitrile is N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1SCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-6-phenylpyridine-3-carbonitrile?
The InChIKey is OSHZWTMHYUKMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Cl2FN2S/c26-22-11-6-16(12-23(22)27)15-31-25-21(14-29)20(17-7-9-19(28)10-8-17)13-24(30-25)18-4-2-1-3-5-18/h1-13H,15H2.
What are the key properties of 2-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-6-phenylpyridine-3-carbonitrile?
2-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-6-phenylpyridine-3-carbonitrile has a molecular weight of 465.38 g/mol, XLogP of 8.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-6-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 3812369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).