ethyl 5-cyano-6-[2-(5-cyano-2-methyl-6-methylsulfanyl-3-pyridinyl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate

C19H16N4O4S2 — CID 2325794

IUPACethyl 5-cyano-6-[2-(5-cyano-2-methyl-6-methylsulfanyl-3-pyridinyl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SCC(=O)c2cc(C#N)c(SC)nc2C)[nH]c1=O
InChIInChI=1S/C19H16N4O4S2/c1-4-27-19(26)14-6-12(8-21)18(23-16(14)25)29-9-15(24)13-5-11(7-20)17(28-3)22-10(13)2/h5-6H,4,9H2,1-3H3,(H,23,25)
InChIKeyRDASNEXWIRCFSI-UHFFFAOYSA-N
MW428.50 g/mol
LogP2.70
Rot. Bonds7

About ethyl 5-cyano-6-[2-(5-cyano-2-methyl-6-methylsulfanyl-3-pyridinyl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate

ethyl 5-cyano-6-[2-(5-cyano-2-methyl-6-methylsulfanyl-3-pyridinyl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 2325794) has the molecular formula C19H16N4O4S2 and a molecular weight of 428.50 g/mol. Its IUPAC name is ethyl 5-cyano-6-[2-(5-cyano-2-methyl-6-methylsulfanyl-3-pyridinyl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[2-(5-cyano-2-methyl-6-methylsulfanyl-3-pyridinyl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate
PubChem CID2325794
Molecular FormulaC19H16N4O4S2
Molecular Weight428.50 g/mol
Exact Mass428.06
IUPAC Nameethyl 5-cyano-6-[2-(5-cyano-2-methyl-6-methylsulfanyl-3-pyridinyl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SCC(=O)c2cc(C#N)c(SC)nc2C)[nH]c1=O
InChIInChI=1S/C19H16N4O4S2/c1-4-27-19(26)14-6-12(8-21)18(23-16(14)25)29-9-15(24)13-5-11(7-20)17(28-3)22-10(13)2/h5-6H,4,9H2,1-3H3,(H,23,25)
InChIKeyRDASNEXWIRCFSI-UHFFFAOYSA-N
XLogP2.70
TPSA136.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-cyano-6-[2-(5-cyano-2-methyl-6-methylsulfanyl-3-pyridinyl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyridine-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

2-[(5-Acetyl-3-cyano-6-methyl-2-pyridinyl)thio]acetic acid ethyl ester
CID 658166
Methyl [(5-acetyl-3-cyano-6-methylpyridin-2-yl)sulfanyl]acetate
CID 660422
Ethyl {[5-acetyl-3-(aminocarbonyl)-6-methyl-2-pyridinyl]thio}acetate
CID 975054
Propan-2-yl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
CID 2312770
Ethyl 5-cyano-6-({2-[5-cyano-2-methyl-6-(methylsulfanyl)pyridin-3-yl]-2-oxoethyl}sulfanyl)-2-methylpyridine-3-carboxylate
CID 2325800
Tert-butyl [(5-acetyl-3-cyano-6-methylpyridin-2-yl)thio]acetate
CID 728682
Ethyl 5-cyano-6-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpyridine-3-carboxylate
CID 16305762
2-[(5-Acetyl-3-cyano-6-methylpyridin-2-YL)sulfanyl]acetamide
CID 873171
3-Amino-2-(3-cyano-6-methyl-2-methylthio-5-pyridylcarbonyl)-5-ethoxycarbonyl-6-hydroxythieno-[2,3-b]pyridine
CID 15893031
Ethyl 4-[(5-acetyl-3-cyano-6-methylpyridin-2-yl)sulfanyl]-3-oxobutanoate
CID 1850005
Ethyl 6-[2-(butylamino)-2-oxoethyl]sulfanyl-5-cyano-2-methylpyridine-3-carboxylate
CID 8267398
ethyl (2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]propanoate
CID 911803

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-[2-(5-cyano-2-methyl-6-methylsulfanyl-3-pyridinyl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[2-(5-cyano-2-methyl-6-methylsulfanyl-3-pyridinyl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate (CID 2325794) is ethyl 5-cyano-6-[2-(5-cyano-2-methyl-6-methylsulfanyl-3-pyridinyl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[2-(5-cyano-2-methyl-6-methylsulfanyl-3-pyridinyl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[2-(5-cyano-2-methyl-6-methylsulfanyl-3-pyridinyl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(SCC(=O)c2cc(C#N)c(SC)nc2C)[nH]c1=O.
What is the InChIKey of ethyl 5-cyano-6-[2-(5-cyano-2-methyl-6-methylsulfanyl-3-pyridinyl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is RDASNEXWIRCFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S2/c1-4-27-19(26)14-6-12(8-21)18(23-16(14)25)29-9-15(24)13-5-11(7-20)17(28-3)22-10(13)2/h5-6H,4,9H2,1-3H3,(H,23,25).
What are the key properties of ethyl 5-cyano-6-[2-(5-cyano-2-methyl-6-methylsulfanyl-3-pyridinyl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate?
ethyl 5-cyano-6-[2-(5-cyano-2-methyl-6-methylsulfanyl-3-pyridinyl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 428.50 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-[2-(5-cyano-2-methyl-6-methylsulfanyl-3-pyridinyl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 2325794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).