ethyl 5-cyano-6-[(4-cyanophenyl)methylsulfanyl]-2-methylpyridine-3-carboxylate

C18H15N3O2S — CID 2999550

IUPACethyl 5-cyano-6-[(4-cyanophenyl)methylsulfanyl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SCc2ccc(C#N)cc2)nc1C
InChIInChI=1S/C18H15N3O2S/c1-3-23-18(22)16-8-15(10-20)17(21-12(16)2)24-11-14-6-4-13(9-19)5-7-14/h4-8H,3,11H2,1-2H3
InChIKeyARCZVGSSHYDAMC-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.60
Rot. Bonds5

About ethyl 5-cyano-6-[(4-cyanophenyl)methylsulfanyl]-2-methylpyridine-3-carboxylate

ethyl 5-cyano-6-[(4-cyanophenyl)methylsulfanyl]-2-methylpyridine-3-carboxylate (PubChem CID 2999550) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is ethyl 5-cyano-6-[(4-cyanophenyl)methylsulfanyl]-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[(4-cyanophenyl)methylsulfanyl]-2-methylpyridine-3-carboxylate
PubChem CID2999550
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Nameethyl 5-cyano-6-[(4-cyanophenyl)methylsulfanyl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SCc2ccc(C#N)cc2)nc1C
InChIInChI=1S/C18H15N3O2S/c1-3-23-18(22)16-8-15(10-20)17(21-12(16)2)24-11-14-6-4-13(9-19)5-7-14/h4-8H,3,11H2,1-2H3
InChIKeyARCZVGSSHYDAMC-UHFFFAOYSA-N
XLogP3.60
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-cyano-6-[(4-cyanophenyl)methylsulfanyl]-2-methylpyridine-3-carboxylate 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

Ethyl 3-cyano-6-methyl-2-(methylthio)isonicotinate
CID 2726217
Ethyl 3-cyano-6-methyl-2-[(4-methylphenyl)thio]isonicotinate
CID 2743025
4-[[3-Cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethylpyridin-2-yl]sulfanylmethyl]benzoic acid
CID 1086456
Ethyl 5-cyano-2-methyl-6-(methylsulfanyl)-4-phenylpyridine-3-carboxylate
CID 2332950
Methyl 6-(benzylsulfanyl)-5-cyano-2-methylnicotinate
CID 1471668
Ethyl 5-cyano-6-({2-[5-cyano-2-methyl-6-(methylsulfanyl)pyridin-3-yl]-2-oxoethyl}sulfanyl)-2-methylpyridine-3-carboxylate
CID 2325800
Ethyl 5-cyano-2-methyl-6-(naphthalen-1-ylmethylsulfanyl)pyridine-3-carboxylate
CID 2560156
(4-Cyanophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate;hydrochloride
CID 11834407
Ethyl 3-cyano-6-methyl-2-(prop-2-ynylthio)isonicotinate
CID 2726218
Ethyl 3-cyano-6-methyl-2-(phenylthio)isonicotinate
CID 2743024
Ethyl 5-cyano-6-(methylsulfanyl)-2-phenylnicotinate
CID 2745169
Cyto11E9
CID 2746380

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-[(4-cyanophenyl)methylsulfanyl]-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[(4-cyanophenyl)methylsulfanyl]-2-methylpyridine-3-carboxylate (CID 2999550) is ethyl 5-cyano-6-[(4-cyanophenyl)methylsulfanyl]-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[(4-cyanophenyl)methylsulfanyl]-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[(4-cyanophenyl)methylsulfanyl]-2-methylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(SCc2ccc(C#N)cc2)nc1C.
What is the InChIKey of ethyl 5-cyano-6-[(4-cyanophenyl)methylsulfanyl]-2-methylpyridine-3-carboxylate?
The InChIKey is ARCZVGSSHYDAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S/c1-3-23-18(22)16-8-15(10-20)17(21-12(16)2)24-11-14-6-4-13(9-19)5-7-14/h4-8H,3,11H2,1-2H3.
What are the key properties of ethyl 5-cyano-6-[(4-cyanophenyl)methylsulfanyl]-2-methylpyridine-3-carboxylate?
ethyl 5-cyano-6-[(4-cyanophenyl)methylsulfanyl]-2-methylpyridine-3-carboxylate has a molecular weight of 337.40 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-[(4-cyanophenyl)methylsulfanyl]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 2999550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).