ethyl 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]sulfanylpyridine-4-carboxylate

C17H13N5O2S — CID 169339605

IUPACethyl 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]sulfanylpyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(Sc2cccc(NN=C(C#N)C#N)c2)c1
InChIInChI=1S/C17H13N5O2S/c1-2-24-17(23)12-6-7-20-16(8-12)25-15-5-3-4-13(9-15)21-22-14(10-18)11-19/h3-9,21H,2H2,1H3
InChIKeyGYIIONHBWUDFIL-UHFFFAOYSA-N
MW351.39 g/mol
LogP3.22
Rot. Bonds6

About ethyl 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]sulfanylpyridine-4-carboxylate

ethyl 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]sulfanylpyridine-4-carboxylate (PubChem CID 169339605) has the molecular formula C17H13N5O2S and a molecular weight of 351.39 g/mol. Its IUPAC name is ethyl 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]sulfanylpyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]sulfanylpyridine-4-carboxylate
PubChem CID169339605
Molecular FormulaC17H13N5O2S
Molecular Weight351.39 g/mol
Exact Mass351.08
IUPAC Nameethyl 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]sulfanylpyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(Sc2cccc(NN=C(C#N)C#N)c2)c1
InChIInChI=1S/C17H13N5O2S/c1-2-24-17(23)12-6-7-20-16(8-12)25-15-5-3-4-13(9-15)21-22-14(10-18)11-19/h3-9,21H,2H2,1H3
InChIKeyGYIIONHBWUDFIL-UHFFFAOYSA-N
XLogP3.22
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-[(2-cyanoacetyl)amino]phenyl]sulfanylpyridine-4-carboxylate
CID 168522046
ethyl 2-(4-bromophenyl)sulfanylpyridine-4-carboxylate
CID 169336860
ethyl 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate
CID 169337754
ethyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate
CID 169368107
ethyl 2-[3-[(2-cyanoacetyl)amino]phenoxy]pyridine-4-carboxylate
CID 168522708
ethyl 3-(cyanoamino)benzoate
CID 130015353
2-[[3-(4-ethoxy-3,5-dimethylphenyl)phenyl]hydrazinylidene]propanedinitrile
CID 169339424
ethyl 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]indolizine-1-carboxylate
CID 169341534
methyl 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]acetate
CID 169337886
3-[2-(dicyanomethylidene)hydrazinyl]-N-(2-methylpropyl)benzamide
CID 169338365
ethyl (2Z)-2-cyano-2-[(3-methylphenyl)hydrazinylidene]acetate
CID 5359955
2-[[3-(methoxymethoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169339661

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]sulfanylpyridine-4-carboxylate?
The IUPAC name of ethyl 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]sulfanylpyridine-4-carboxylate (CID 169339605) is ethyl 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]sulfanylpyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]sulfanylpyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]sulfanylpyridine-4-carboxylate is CCOC(=O)c1ccnc(Sc2cccc(NN=C(C#N)C#N)c2)c1.
What is the InChIKey of ethyl 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]sulfanylpyridine-4-carboxylate?
The InChIKey is GYIIONHBWUDFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2S/c1-2-24-17(23)12-6-7-20-16(8-12)25-15-5-3-4-13(9-15)21-22-14(10-18)11-19/h3-9,21H,2H2,1H3.
What are the key properties of ethyl 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]sulfanylpyridine-4-carboxylate?
ethyl 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]sulfanylpyridine-4-carboxylate has a molecular weight of 351.39 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]sulfanylpyridine-4-carboxylate is sourced from PubChem (CID 169339605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).