2-[(4-chlorophenyl)methylsulfinylmethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile

C24H17ClN2OS3 — CID 3336349

IUPAC2-[(4-chlorophenyl)methylsulfinylmethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SCS(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C24H17ClN2OS3/c25-19-10-8-17(9-11-19)15-31(28)16-30-24-21(14-26)20(18-5-2-1-3-6-18)13-22(27-24)23-7-4-12-29-23/h1-13H,15-16H2
InChIKeyZVCWSDDFJNDSIH-UHFFFAOYSA-N
MW481.07 g/mol
LogP7.00
Rot. Bonds7

About 2-[(4-chlorophenyl)methylsulfinylmethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile

2-[(4-chlorophenyl)methylsulfinylmethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile (PubChem CID 3336349) has the molecular formula C24H17ClN2OS3 and a molecular weight of 481.07 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfinylmethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfinylmethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile
PubChem CID3336349
Molecular FormulaC24H17ClN2OS3
Molecular Weight481.07 g/mol
Exact Mass480.02
IUPAC Name2-[(4-chlorophenyl)methylsulfinylmethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SCS(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C24H17ClN2OS3/c25-19-10-8-17(9-11-19)15-31(28)16-30-24-21(14-26)20(18-5-2-1-3-6-18)13-22(27-24)23-7-4-12-29-23/h1-13H,15-16H2
InChIKeyZVCWSDDFJNDSIH-UHFFFAOYSA-N
XLogP7.00
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.07
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(R)-(4-chlorophenyl)methylsulfinyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile
CID 40945006
2-benzylsulfanyl-4-(4-chlorophenyl)-6-thiophen-2-ylpyridine-3-carbonitrile
CID 4022523
6-(4-bromophenyl)-2-[2-[(S)-(4-chlorophenyl)methylsulfinyl]ethylsulfanyl]-4-phenylpyridine-3-carbonitrile
CID 92905894
2-benzylsulfanyl-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile
CID 3334393
2-(benzylsulfinylmethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
CID 3322471
methyl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
CID 1035693
2-(2-benzylsulfinylethylsulfanyl)-4,6-diphenylpyridine-3-carbonitrile
CID 3317762
2-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile
CID 3355899
6-(4-bromophenyl)-2-[(2S)-3-[(S)-(4-chlorophenyl)methylsulfinyl]-2-hydroxypropyl]sulfanyl-4-phenylpyridine-3-carbonitrile
CID 92905899
2-[2-(4-tert-butylphenyl)sulfinylethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile
CID 3336358
propan-2-yl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
CID 5120735
CID 145153614
CID 145153614

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfinylmethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfinylmethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile (CID 3336349) is 2-[(4-chlorophenyl)methylsulfinylmethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfinylmethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfinylmethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile is N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SCS(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfinylmethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile?
The InChIKey is ZVCWSDDFJNDSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2OS3/c25-19-10-8-17(9-11-19)15-31(28)16-30-24-21(14-26)20(18-5-2-1-3-6-18)13-22(27-24)23-7-4-12-29-23/h1-13H,15-16H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfinylmethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile?
2-[(4-chlorophenyl)methylsulfinylmethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile has a molecular weight of 481.07 g/mol, XLogP of 7.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfinylmethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile is sourced from PubChem (CID 3336349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).