2-benzylsulfanyl-4-(4-chlorophenyl)-6-thiophen-2-ylpyridine-3-carbonitrile

C23H15ClN2S2 — CID 4022523

IUPAC2-benzylsulfanyl-4-(4-chlorophenyl)-6-thiophen-2-ylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1SCc1ccccc1
InChIInChI=1S/C23H15ClN2S2/c24-18-10-8-17(9-11-18)19-13-21(22-7-4-12-27-22)26-23(20(19)14-25)28-15-16-5-2-1-3-6-16/h1-13H,15H2
InChIKeyNSHLUHSMOFGPBR-UHFFFAOYSA-N
MW418.97 g/mol
LogP7.29
Rot. Bonds5

About 2-benzylsulfanyl-4-(4-chlorophenyl)-6-thiophen-2-ylpyridine-3-carbonitrile

2-benzylsulfanyl-4-(4-chlorophenyl)-6-thiophen-2-ylpyridine-3-carbonitrile (PubChem CID 4022523) has the molecular formula C23H15ClN2S2 and a molecular weight of 418.97 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-(4-chlorophenyl)-6-thiophen-2-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-4-(4-chlorophenyl)-6-thiophen-2-ylpyridine-3-carbonitrile
PubChem CID4022523
Molecular FormulaC23H15ClN2S2
Molecular Weight418.97 g/mol
Exact Mass418.04
IUPAC Name2-benzylsulfanyl-4-(4-chlorophenyl)-6-thiophen-2-ylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1SCc1ccccc1
InChIInChI=1S/C23H15ClN2S2/c24-18-10-8-17(9-11-18)19-13-21(22-7-4-12-27-22)26-23(20(19)14-25)28-15-16-5-2-1-3-6-16/h1-13H,15H2
InChIKeyNSHLUHSMOFGPBR-UHFFFAOYSA-N
XLogP7.29
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.97
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylsulfanyl-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile
CID 3334393
2-[(4-chlorophenyl)methylsulfinylmethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile
CID 3336349
methyl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
CID 1035693
4-(4-tert-butylphenyl)-6-thiophen-2-yl-2-(thiophen-2-ylmethylsulfanyl)pyridine-3-carbonitrile
CID 3820214
2-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile
CID 3355899
propan-2-yl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
CID 5120735
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-4-(4-methoxyphenyl)-6-thiophen-2-ylpyridine-3-carbonitrile
CID 1284159
2-benzylsulfanyl-6-(4-bromophenyl)-4-phenylpyridine-3-carbonitrile
CID 3125938
2-[(R)-(4-chlorophenyl)methylsulfinyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile
CID 40945006
CID 145153614
CID 145153614
2-amino-4-[(4-chlorophenyl)methylsulfanyl]-6-thiophen-2-ylpyrimidine-5-carbonitrile
CID 1484452
4-(4-chlorophenyl)-6-thiophen-2-yl-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-3-carbonitrile
CID 102128445

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-(4-chlorophenyl)-6-thiophen-2-ylpyridine-3-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-4-(4-chlorophenyl)-6-thiophen-2-ylpyridine-3-carbonitrile (CID 4022523) is 2-benzylsulfanyl-4-(4-chlorophenyl)-6-thiophen-2-ylpyridine-3-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-4-(4-chlorophenyl)-6-thiophen-2-ylpyridine-3-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-4-(4-chlorophenyl)-6-thiophen-2-ylpyridine-3-carbonitrile is N#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-4-(4-chlorophenyl)-6-thiophen-2-ylpyridine-3-carbonitrile?
The InChIKey is NSHLUHSMOFGPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN2S2/c24-18-10-8-17(9-11-18)19-13-21(22-7-4-12-27-22)26-23(20(19)14-25)28-15-16-5-2-1-3-6-16/h1-13H,15H2.
What are the key properties of 2-benzylsulfanyl-4-(4-chlorophenyl)-6-thiophen-2-ylpyridine-3-carbonitrile?
2-benzylsulfanyl-4-(4-chlorophenyl)-6-thiophen-2-ylpyridine-3-carbonitrile has a molecular weight of 418.97 g/mol, XLogP of 7.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-(4-chlorophenyl)-6-thiophen-2-ylpyridine-3-carbonitrile is sourced from PubChem (CID 4022523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).