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

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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).