S-(pyridin-4-ylmethyl) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate

C13H10Cl2FN3O2S — CID 167082673

IUPACS-(pyridin-4-ylmethyl) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate
SMILESNc1c(Cl)c(F)nc(OCC(=O)SCc2ccncc2)c1Cl
InChIInChI=1S/C13H10Cl2FN3O2S/c14-9-11(17)10(15)13(19-12(9)16)21-5-8(20)22-6-7-1-3-18-4-2-7/h1-4H,5-6H2,(H2,17,19)
InChIKeyAYPZZMJJTHWGIH-UHFFFAOYSA-N
MW362.21 g/mol
LogP3.34
Rot. Bonds5

About S-(pyridin-4-ylmethyl) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate

S-(pyridin-4-ylmethyl) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate (PubChem CID 167082673) has the molecular formula C13H10Cl2FN3O2S and a molecular weight of 362.21 g/mol. Its IUPAC name is S-(pyridin-4-ylmethyl) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate.

Molecular Properties

Compound NameS-(pyridin-4-ylmethyl) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate
PubChem CID167082673
Molecular FormulaC13H10Cl2FN3O2S
Molecular Weight362.21 g/mol
Exact Mass360.99
IUPAC NameS-(pyridin-4-ylmethyl) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate
SMILESNc1c(Cl)c(F)nc(OCC(=O)SCc2ccncc2)c1Cl
InChIInChI=1S/C13H10Cl2FN3O2S/c14-9-11(17)10(15)13(19-12(9)16)21-5-8(20)22-6-7-1-3-18-4-2-7/h1-4H,5-6H2,(H2,17,19)
InChIKeyAYPZZMJJTHWGIH-UHFFFAOYSA-N
XLogP3.34
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-(pyridin-4-ylmethyl) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-[(4-methylphenyl)methyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate
CID 167082555
2-methylpropyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
CID 167082543
propyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
CID 167082569
(3-bromophenyl)methyl 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
CID 167082577
[2-oxo-2-(N-[4-(trifluoromethyl)phenyl]anilino)ethyl] 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate
CID 167082553
[amino(pyridin-4-ylmethylsulfanyl)methylidene]azanium
CID 59002606
5-amino-6-(3-pyridin-4-ylpropoxy)pyridine-2-carboxamide
CID 114408728
pyridin-4-ylmethyl 3-amino-2-chlorobenzoate
CID 112580450
5-chloro-2,6-difluoropyridine-3,4-diamine
CID 22284051
2-(3-aminopropoxy)-3-chloropyridine-4-carbonitrile
CID 107061653
5-chloro-2-(pyridin-4-ylmethylsulfanyl)pyrimidine-4-carboxylic acid
CID 16772623
2-(4-amino-2-fluorophenyl)-2-methyl-3-pyridin-4-ylpropanoyl chloride
CID 117049145

Frequently Asked Questions

What is the IUPAC name of S-(pyridin-4-ylmethyl) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate?
The IUPAC name of S-(pyridin-4-ylmethyl) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate (CID 167082673) is S-(pyridin-4-ylmethyl) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate.
What is the SMILES notation for S-(pyridin-4-ylmethyl) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate?
The canonical SMILES for S-(pyridin-4-ylmethyl) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate is Nc1c(Cl)c(F)nc(OCC(=O)SCc2ccncc2)c1Cl.
What is the InChIKey of S-(pyridin-4-ylmethyl) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate?
The InChIKey is AYPZZMJJTHWGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2FN3O2S/c14-9-11(17)10(15)13(19-12(9)16)21-5-8(20)22-6-7-1-3-18-4-2-7/h1-4H,5-6H2,(H2,17,19).
What are the key properties of S-(pyridin-4-ylmethyl) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate?
S-(pyridin-4-ylmethyl) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate has a molecular weight of 362.21 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(pyridin-4-ylmethyl) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]ethanethioate is sourced from PubChem (CID 167082673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).