2-(butylsulfinylmethylsulfanyl)-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile

C22H22FN3O2S3 — CID 122624291

IUPAC2-(butylsulfinylmethylsulfanyl)-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile
SMILESCCCCS(=O)CSc1nc(-c2nccs2)cc(-c2ccc(OCCF)cc2)c1C#N
InChIInChI=1S/C22H22FN3O2S3/c1-2-3-12-31(27)15-30-21-19(14-24)18(13-20(26-21)22-25-9-11-29-22)16-4-6-17(7-5-16)28-10-8-23/h4-7,9,11,13H,2-3,8,10,12,15H2,1H3
InChIKeyWAVYBYXBSXXETC-UHFFFAOYSA-N
MW475.64 g/mol
LogP5.69
Rot. Bonds11

About 2-(butylsulfinylmethylsulfanyl)-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile

2-(butylsulfinylmethylsulfanyl)-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile (PubChem CID 122624291) has the molecular formula C22H22FN3O2S3 and a molecular weight of 475.64 g/mol. Its IUPAC name is 2-(butylsulfinylmethylsulfanyl)-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(butylsulfinylmethylsulfanyl)-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile
PubChem CID122624291
Molecular FormulaC22H22FN3O2S3
Molecular Weight475.64 g/mol
Exact Mass475.09
IUPAC Name2-(butylsulfinylmethylsulfanyl)-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile
SMILESCCCCS(=O)CSc1nc(-c2nccs2)cc(-c2ccc(OCCF)cc2)c1C#N
InChIInChI=1S/C22H22FN3O2S3/c1-2-3-12-31(27)15-30-21-19(14-24)18(13-20(26-21)22-25-9-11-29-22)16-4-6-17(7-5-16)28-10-8-23/h4-7,9,11,13H,2-3,8,10,12,15H2,1H3
InChIKeyWAVYBYXBSXXETC-UHFFFAOYSA-N
XLogP5.69
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(butylsulfinylmethylsulfanyl)-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile?
The IUPAC name of 2-(butylsulfinylmethylsulfanyl)-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile (CID 122624291) is 2-(butylsulfinylmethylsulfanyl)-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(butylsulfinylmethylsulfanyl)-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(butylsulfinylmethylsulfanyl)-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile is CCCCS(=O)CSc1nc(-c2nccs2)cc(-c2ccc(OCCF)cc2)c1C#N.
What is the InChIKey of 2-(butylsulfinylmethylsulfanyl)-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile?
The InChIKey is WAVYBYXBSXXETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S3/c1-2-3-12-31(27)15-30-21-19(14-24)18(13-20(26-21)22-25-9-11-29-22)16-4-6-17(7-5-16)28-10-8-23/h4-7,9,11,13H,2-3,8,10,12,15H2,1H3.
What are the key properties of 2-(butylsulfinylmethylsulfanyl)-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile?
2-(butylsulfinylmethylsulfanyl)-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile has a molecular weight of 475.64 g/mol, XLogP of 5.69, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfinylmethylsulfanyl)-4-[4-(2-fluoroethoxy)phenyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 122624291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).