6-(4-bromophenyl)-2-[2-[(S)-(4-chlorophenyl)methylsulfinyl]ethylsulfanyl]-4-phenylpyridine-3-carbonitrile

C27H20BrClN2OS2 — CID 92905894

IUPAC6-(4-bromophenyl)-2-[2-[(S)-(4-chlorophenyl)methylsulfinyl]ethylsulfanyl]-4-phenylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccc(Br)cc2)nc1SCC[S@@](=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C27H20BrClN2OS2/c28-22-10-8-21(9-11-22)26-16-24(20-4-2-1-3-5-20)25(17-30)27(31-26)33-14-15-34(32)18-19-6-12-23(29)13-7-19/h1-13,16H,14-15,18H2/t34-/m1/s1
InChIKeyHQUHNCKXJYEHQD-UUWRZZSWSA-N
MW567.96 g/mol
LogP7.74
Rot. Bonds8

About 6-(4-bromophenyl)-2-[2-[(S)-(4-chlorophenyl)methylsulfinyl]ethylsulfanyl]-4-phenylpyridine-3-carbonitrile

6-(4-bromophenyl)-2-[2-[(S)-(4-chlorophenyl)methylsulfinyl]ethylsulfanyl]-4-phenylpyridine-3-carbonitrile (PubChem CID 92905894) has the molecular formula C27H20BrClN2OS2 and a molecular weight of 567.96 g/mol. Its IUPAC name is 6-(4-bromophenyl)-2-[2-[(S)-(4-chlorophenyl)methylsulfinyl]ethylsulfanyl]-4-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-bromophenyl)-2-[2-[(S)-(4-chlorophenyl)methylsulfinyl]ethylsulfanyl]-4-phenylpyridine-3-carbonitrile
PubChem CID92905894
Molecular FormulaC27H20BrClN2OS2
Molecular Weight567.96 g/mol
Exact Mass565.99
IUPAC Name6-(4-bromophenyl)-2-[2-[(S)-(4-chlorophenyl)methylsulfinyl]ethylsulfanyl]-4-phenylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccc(Br)cc2)nc1SCC[S@@](=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C27H20BrClN2OS2/c28-22-10-8-21(9-11-22)26-16-24(20-4-2-1-3-5-20)25(17-30)27(31-26)33-14-15-34(32)18-19-6-12-23(29)13-7-19/h1-13,16H,14-15,18H2/t34-/m1/s1
InChIKeyHQUHNCKXJYEHQD-UUWRZZSWSA-N
XLogP7.74
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.96
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-benzylsulfinylethylsulfanyl)-4,6-diphenylpyridine-3-carbonitrile
CID 3317762
6-(4-bromophenyl)-2-[(2S)-3-[(S)-(4-chlorophenyl)methylsulfinyl]-2-hydroxypropyl]sulfanyl-4-phenylpyridine-3-carbonitrile
CID 92905899
2-[(4-chlorophenyl)methylsulfinylmethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile
CID 3336349
N-(4-bromophenyl)-2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3128693
6-(4-bromophenyl)-2-(methylsulfanylmethylsulfanyl)-4-phenylpyridine-3-carbonitrile
CID 3326274
2-(benzylsulfinylmethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
CID 3322471
2-benzylsulfanyl-6-(4-bromophenyl)-4-phenylpyridine-3-carbonitrile
CID 3125938
6-(4-bromophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-phenylpyridine-3-carbonitrile
CID 3613815
N-benzyl-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3901390
3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid
CID 53270290
N-(4-chlorophenyl)-2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3165492
2-[[4-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanylmethyl]phenyl]methylsulfanyl]-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3165607

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-2-[2-[(S)-(4-chlorophenyl)methylsulfinyl]ethylsulfanyl]-4-phenylpyridine-3-carbonitrile?
The IUPAC name of 6-(4-bromophenyl)-2-[2-[(S)-(4-chlorophenyl)methylsulfinyl]ethylsulfanyl]-4-phenylpyridine-3-carbonitrile (CID 92905894) is 6-(4-bromophenyl)-2-[2-[(S)-(4-chlorophenyl)methylsulfinyl]ethylsulfanyl]-4-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-bromophenyl)-2-[2-[(S)-(4-chlorophenyl)methylsulfinyl]ethylsulfanyl]-4-phenylpyridine-3-carbonitrile?
The canonical SMILES for 6-(4-bromophenyl)-2-[2-[(S)-(4-chlorophenyl)methylsulfinyl]ethylsulfanyl]-4-phenylpyridine-3-carbonitrile is N#Cc1c(-c2ccccc2)cc(-c2ccc(Br)cc2)nc1SCC[S@@](=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 6-(4-bromophenyl)-2-[2-[(S)-(4-chlorophenyl)methylsulfinyl]ethylsulfanyl]-4-phenylpyridine-3-carbonitrile?
The InChIKey is HQUHNCKXJYEHQD-UUWRZZSWSA-N. The full InChI is InChI=1S/C27H20BrClN2OS2/c28-22-10-8-21(9-11-22)26-16-24(20-4-2-1-3-5-20)25(17-30)27(31-26)33-14-15-34(32)18-19-6-12-23(29)13-7-19/h1-13,16H,14-15,18H2/t34-/m1/s1.
What are the key properties of 6-(4-bromophenyl)-2-[2-[(S)-(4-chlorophenyl)methylsulfinyl]ethylsulfanyl]-4-phenylpyridine-3-carbonitrile?
6-(4-bromophenyl)-2-[2-[(S)-(4-chlorophenyl)methylsulfinyl]ethylsulfanyl]-4-phenylpyridine-3-carbonitrile has a molecular weight of 567.96 g/mol, XLogP of 7.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-2-[2-[(S)-(4-chlorophenyl)methylsulfinyl]ethylsulfanyl]-4-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 92905894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).