methyl 2-[4-[2-(benzenesulfinylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate

C25H19N3O4S3 — CID 122624253

IUPACmethyl 2-[4-[2-(benzenesulfinylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(-c2cc(-c3nccs3)nc(SCS(=O)c3ccccc3)c2C#N)cc1
InChIInChI=1S/C25H19N3O4S3/c1-31-23(29)15-32-18-9-7-17(8-10-18)20-13-22(25-27-11-12-33-25)28-24(21(20)14-26)34-16-35(30)19-5-3-2-4-6-19/h2-13H,15-16H2,1H3
InChIKeyVDVNVUVGXZKKTL-UHFFFAOYSA-N
MW521.65 g/mol
LogP5.15
Rot. Bonds9

About methyl 2-[4-[2-(benzenesulfinylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate

methyl 2-[4-[2-(benzenesulfinylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate (PubChem CID 122624253) has the molecular formula C25H19N3O4S3 and a molecular weight of 521.65 g/mol. Its IUPAC name is methyl 2-[4-[2-(benzenesulfinylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(benzenesulfinylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate
PubChem CID122624253
Molecular FormulaC25H19N3O4S3
Molecular Weight521.65 g/mol
Exact Mass521.05
IUPAC Namemethyl 2-[4-[2-(benzenesulfinylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(-c2cc(-c3nccs3)nc(SCS(=O)c3ccccc3)c2C#N)cc1
InChIInChI=1S/C25H19N3O4S3/c1-31-23(29)15-32-18-9-7-17(8-10-18)20-13-22(25-27-11-12-33-25)28-24(21(20)14-26)34-16-35(30)19-5-3-2-4-6-19/h2-13H,15-16H2,1H3
InChIKeyVDVNVUVGXZKKTL-UHFFFAOYSA-N
XLogP5.15
TPSA102.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.65
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[4-[2-(benzenesulfinylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

4-[4-(2-hydroxyethoxy)phenyl]-2-(phenylsulfanylmethylsulfanyl)-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile
CID 145170889
2-(butylsulfanylmethylsulfanyl)-4-[4-(2-hydroxyethoxy)phenyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile
CID 122624238
methyl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
CID 1035693
2-[2-(4-tert-butylphenyl)sulfinylethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile
CID 3336358
2-(butylsulfinylmethylsulfanyl)-4-pyrimidin-5-yl-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile
CID 135388162
2-[[3-cyano-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 2962037
2-(butylsulfanylmethylsulfanyl)-4-(4-iodophenyl)-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile
CID 122624319
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 2793102
(4-ethylphenyl) 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetate
CID 3165351
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3134129
3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide
CID 23746017
3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 23746064

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(benzenesulfinylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[2-(benzenesulfinylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate (CID 122624253) is methyl 2-[4-[2-(benzenesulfinylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-(benzenesulfinylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-(benzenesulfinylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate is COC(=O)COc1ccc(-c2cc(-c3nccs3)nc(SCS(=O)c3ccccc3)c2C#N)cc1.
What is the InChIKey of methyl 2-[4-[2-(benzenesulfinylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate?
The InChIKey is VDVNVUVGXZKKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O4S3/c1-31-23(29)15-32-18-9-7-17(8-10-18)20-13-22(25-27-11-12-33-25)28-24(21(20)14-26)34-16-35(30)19-5-3-2-4-6-19/h2-13H,15-16H2,1H3.
What are the key properties of methyl 2-[4-[2-(benzenesulfinylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate?
methyl 2-[4-[2-(benzenesulfinylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate has a molecular weight of 521.65 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(benzenesulfinylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate is sourced from PubChem (CID 122624253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).