4-(4-tert-butylphenyl)-6-thiophen-2-yl-2-(thiophen-2-ylmethylsulfanyl)pyridine-3-carbonitrile

C25H22N2S3 — CID 3820214

IUPAC4-(4-tert-butylphenyl)-6-thiophen-2-yl-2-(thiophen-2-ylmethylsulfanyl)pyridine-3-carbonitrile
SMILESCC(C)(C)c1ccc(-c2cc(-c3cccs3)nc(SCc3cccs3)c2C#N)cc1
InChIInChI=1S/C25H22N2S3/c1-25(2,3)18-10-8-17(9-11-18)20-14-22(23-7-5-13-29-23)27-24(21(20)15-26)30-16-19-6-4-12-28-19/h4-14H,16H2,1-3H3
InChIKeyDZSOKWBDDKKZGJ-UHFFFAOYSA-N
MW446.67 g/mol
LogP8.00
Rot. Bonds5

About 4-(4-tert-butylphenyl)-6-thiophen-2-yl-2-(thiophen-2-ylmethylsulfanyl)pyridine-3-carbonitrile

4-(4-tert-butylphenyl)-6-thiophen-2-yl-2-(thiophen-2-ylmethylsulfanyl)pyridine-3-carbonitrile (PubChem CID 3820214) has the molecular formula C25H22N2S3 and a molecular weight of 446.67 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-6-thiophen-2-yl-2-(thiophen-2-ylmethylsulfanyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-6-thiophen-2-yl-2-(thiophen-2-ylmethylsulfanyl)pyridine-3-carbonitrile
PubChem CID3820214
Molecular FormulaC25H22N2S3
Molecular Weight446.67 g/mol
Exact Mass446.09
IUPAC Name4-(4-tert-butylphenyl)-6-thiophen-2-yl-2-(thiophen-2-ylmethylsulfanyl)pyridine-3-carbonitrile
SMILESCC(C)(C)c1ccc(-c2cc(-c3cccs3)nc(SCc3cccs3)c2C#N)cc1
InChIInChI=1S/C25H22N2S3/c1-25(2,3)18-10-8-17(9-11-18)20-14-22(23-7-5-13-29-23)27-24(21(20)15-26)30-16-19-6-4-12-28-19/h4-14H,16H2,1-3H3
InChIKeyDZSOKWBDDKKZGJ-UHFFFAOYSA-N
XLogP8.00
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-tert-butylphenyl)sulfinylethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile
CID 3336358
2-benzylsulfanyl-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile
CID 3334393
2-benzylsulfanyl-4-(4-chlorophenyl)-6-thiophen-2-ylpyridine-3-carbonitrile
CID 4022523
methyl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
CID 1035693
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-4-(4-methoxyphenyl)-6-thiophen-2-ylpyridine-3-carbonitrile
CID 1284159
4-[4-(3-cyano-2-methoxy-6-thiophen-2-yl-4-pyridinyl)phenyl]-2-methoxy-6-thiophen-2-ylpyridine-3-carbonitrile
CID 14950544
2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
CID 6984680
propan-2-yl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
CID 5120735
2-ethoxy-4-(4-fluorophenyl)-6-thiophen-2-ylpyridine-3-carbonitrile
CID 10969383
2-[(4-chlorophenyl)methylsulfinylmethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile
CID 3336349
4-(furan-2-yl)-2-(2H-tetrazol-5-ylmethylsulfanyl)-6-thiophen-2-ylpyridine-3-carbonitrile
CID 143568430
formic acid;6-(4-methylphenyl)-2-(thiophen-2-ylmethylsulfanyl)-4-(4H-thiopyran-2-yl)pyridine-3-carbonitrile
CID 143562979

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-6-thiophen-2-yl-2-(thiophen-2-ylmethylsulfanyl)pyridine-3-carbonitrile?
The IUPAC name of 4-(4-tert-butylphenyl)-6-thiophen-2-yl-2-(thiophen-2-ylmethylsulfanyl)pyridine-3-carbonitrile (CID 3820214) is 4-(4-tert-butylphenyl)-6-thiophen-2-yl-2-(thiophen-2-ylmethylsulfanyl)pyridine-3-carbonitrile.
What is the SMILES notation for 4-(4-tert-butylphenyl)-6-thiophen-2-yl-2-(thiophen-2-ylmethylsulfanyl)pyridine-3-carbonitrile?
The canonical SMILES for 4-(4-tert-butylphenyl)-6-thiophen-2-yl-2-(thiophen-2-ylmethylsulfanyl)pyridine-3-carbonitrile is CC(C)(C)c1ccc(-c2cc(-c3cccs3)nc(SCc3cccs3)c2C#N)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-6-thiophen-2-yl-2-(thiophen-2-ylmethylsulfanyl)pyridine-3-carbonitrile?
The InChIKey is DZSOKWBDDKKZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2S3/c1-25(2,3)18-10-8-17(9-11-18)20-14-22(23-7-5-13-29-23)27-24(21(20)15-26)30-16-19-6-4-12-28-19/h4-14H,16H2,1-3H3.
What are the key properties of 4-(4-tert-butylphenyl)-6-thiophen-2-yl-2-(thiophen-2-ylmethylsulfanyl)pyridine-3-carbonitrile?
4-(4-tert-butylphenyl)-6-thiophen-2-yl-2-(thiophen-2-ylmethylsulfanyl)pyridine-3-carbonitrile has a molecular weight of 446.67 g/mol, XLogP of 8.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-6-thiophen-2-yl-2-(thiophen-2-ylmethylsulfanyl)pyridine-3-carbonitrile is sourced from PubChem (CID 3820214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).