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

C23H23N3O3S3 — CID 118050739

IUPACmethyl 2-[4-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate
SMILESCCCCSCSc1nc(-c2nccs2)cc(-c2ccc(OCC(=O)OC)cc2)c1C#N
InChIInChI=1S/C23H23N3O3S3/c1-3-4-10-30-15-32-22-19(13-24)18(12-20(26-22)23-25-9-11-31-23)16-5-7-17(8-6-16)29-14-21(27)28-2/h5-9,11-12H,3-4,10,14-15H2,1-2H3
InChIKeyWNHHLDJPNQSEDP-UHFFFAOYSA-N
MW485.66 g/mol
LogP5.88
Rot. Bonds11

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

methyl 2-[4-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate (PubChem CID 118050739) has the molecular formula C23H23N3O3S3 and a molecular weight of 485.66 g/mol. Its IUPAC name is methyl 2-[4-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate
PubChem CID118050739
Molecular FormulaC23H23N3O3S3
Molecular Weight485.66 g/mol
Exact Mass485.09
IUPAC Namemethyl 2-[4-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate
SMILESCCCCSCSc1nc(-c2nccs2)cc(-c2ccc(OCC(=O)OC)cc2)c1C#N
InChIInChI=1S/C23H23N3O3S3/c1-3-4-10-30-15-32-22-19(13-24)18(12-20(26-22)23-25-9-11-31-23)16-5-7-17(8-6-16)29-14-21(27)28-2/h5-9,11-12H,3-4,10,14-15H2,1-2H3
InChIKeyWNHHLDJPNQSEDP-UHFFFAOYSA-N
XLogP5.88
TPSA85.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.66
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate (CID 118050739) is methyl 2-[4-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate is CCCCSCSc1nc(-c2nccs2)cc(-c2ccc(OCC(=O)OC)cc2)c1C#N.
What is the InChIKey of methyl 2-[4-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate?
The InChIKey is WNHHLDJPNQSEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S3/c1-3-4-10-30-15-32-22-19(13-24)18(12-20(26-22)23-25-9-11-31-23)16-5-7-17(8-6-16)29-14-21(27)28-2/h5-9,11-12H,3-4,10,14-15H2,1-2H3.
What are the key properties of methyl 2-[4-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate?
methyl 2-[4-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate has a molecular weight of 485.66 g/mol, XLogP of 5.88, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate is sourced from PubChem (CID 118050739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).