2-[2-(4-tert-butylphenyl)sulfinylethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile

C28H26N2OS3 — CID 3336358

IUPAC2-[2-(4-tert-butylphenyl)sulfinylethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile
SMILESCC(C)(C)c1ccc(S(=O)CCSc2nc(-c3cccs3)cc(-c3ccccc3)c2C#N)cc1
InChIInChI=1S/C28H26N2OS3/c1-28(2,3)21-11-13-22(14-12-21)34(31)17-16-33-27-24(19-29)23(20-8-5-4-6-9-20)18-25(30-27)26-10-7-15-32-26/h4-15,18H,16-17H2,1-3H3
InChIKeyPDBFHYQRRGXVSE-UHFFFAOYSA-N
MW502.73 g/mol
LogP7.55
Rot. Bonds7

About 2-[2-(4-tert-butylphenyl)sulfinylethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile

2-[2-(4-tert-butylphenyl)sulfinylethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile (PubChem CID 3336358) has the molecular formula C28H26N2OS3 and a molecular weight of 502.73 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)sulfinylethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)sulfinylethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile
PubChem CID3336358
Molecular FormulaC28H26N2OS3
Molecular Weight502.73 g/mol
Exact Mass502.12
IUPAC Name2-[2-(4-tert-butylphenyl)sulfinylethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile
SMILESCC(C)(C)c1ccc(S(=O)CCSc2nc(-c3cccs3)cc(-c3ccccc3)c2C#N)cc1
InChIInChI=1S/C28H26N2OS3/c1-28(2,3)21-11-13-22(14-12-21)34(31)17-16-33-27-24(19-29)23(20-8-5-4-6-9-20)18-25(30-27)26-10-7-15-32-26/h4-15,18H,16-17H2,1-3H3
InChIKeyPDBFHYQRRGXVSE-UHFFFAOYSA-N
XLogP7.55
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.73
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-(4-tert-butylphenyl)sulfinylethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile with MolForge

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Related Compounds

4-(4-tert-butylphenyl)-6-thiophen-2-yl-2-(thiophen-2-ylmethylsulfanyl)pyridine-3-carbonitrile
CID 3820214
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
2-methylsulfinyl-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile
CID 893739
2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]propanoic acid
CID 5120722
2-(2-benzylsulfinylethylsulfanyl)-4,6-diphenylpyridine-3-carbonitrile
CID 3317762
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
CID 145153614
CID 145153614
2-(2-methylprop-2-enylsulfanyl)-6-phenyl-4-thiophen-2-ylpyridine-3-carbonitrile
CID 681158
methyl 2-[4-[2-(benzenesulfinylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate
CID 122624253
2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
CID 6984680

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)sulfinylethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(4-tert-butylphenyl)sulfinylethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile (CID 3336358) is 2-[2-(4-tert-butylphenyl)sulfinylethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)sulfinylethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)sulfinylethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile is CC(C)(C)c1ccc(S(=O)CCSc2nc(-c3cccs3)cc(-c3ccccc3)c2C#N)cc1.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)sulfinylethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile?
The InChIKey is PDBFHYQRRGXVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2OS3/c1-28(2,3)21-11-13-22(14-12-21)34(31)17-16-33-27-24(19-29)23(20-8-5-4-6-9-20)18-25(30-27)26-10-7-15-32-26/h4-15,18H,16-17H2,1-3H3.
What are the key properties of 2-[2-(4-tert-butylphenyl)sulfinylethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile?
2-[2-(4-tert-butylphenyl)sulfinylethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile has a molecular weight of 502.73 g/mol, XLogP of 7.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenyl)sulfinylethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile is sourced from PubChem (CID 3336358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).