ethyl 5-cyano-6-[2-(5-cyano-2-methyl-6-methylsulfanyl-3-pyridinyl)-2-oxoethyl]sulfanyl-2-methylpyridine-3-carboxylate

C20H18N4O3S2 — CID 2325800

IUPACethyl 5-cyano-6-[2-(5-cyano-2-methyl-6-methylsulfanyl-3-pyridinyl)-2-oxoethyl]sulfanyl-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SCC(=O)c2cc(C#N)c(SC)nc2C)nc1C
InChIInChI=1S/C20H18N4O3S2/c1-5-27-20(26)16-7-14(9-22)19(24-12(16)3)29-10-17(25)15-6-13(8-21)18(28-4)23-11(15)2/h6-7H,5,10H2,1-4H3
InChIKeyLANTWTDYHSIABX-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.71
Rot. Bonds7

About ethyl 5-cyano-6-[2-(5-cyano-2-methyl-6-methylsulfanyl-3-pyridinyl)-2-oxoethyl]sulfanyl-2-methylpyridine-3-carboxylate

ethyl 5-cyano-6-[2-(5-cyano-2-methyl-6-methylsulfanyl-3-pyridinyl)-2-oxoethyl]sulfanyl-2-methylpyridine-3-carboxylate (PubChem CID 2325800) has the molecular formula C20H18N4O3S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is ethyl 5-cyano-6-[2-(5-cyano-2-methyl-6-methylsulfanyl-3-pyridinyl)-2-oxoethyl]sulfanyl-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[2-(5-cyano-2-methyl-6-methylsulfanyl-3-pyridinyl)-2-oxoethyl]sulfanyl-2-methylpyridine-3-carboxylate
PubChem CID2325800
Molecular FormulaC20H18N4O3S2
Molecular Weight426.52 g/mol
Exact Mass426.08
IUPAC Nameethyl 5-cyano-6-[2-(5-cyano-2-methyl-6-methylsulfanyl-3-pyridinyl)-2-oxoethyl]sulfanyl-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SCC(=O)c2cc(C#N)c(SC)nc2C)nc1C
InChIInChI=1S/C20H18N4O3S2/c1-5-27-20(26)16-7-14(9-22)19(24-12(16)3)29-10-17(25)15-6-13(8-21)18(28-4)23-11(15)2/h6-7H,5,10H2,1-4H3
InChIKeyLANTWTDYHSIABX-UHFFFAOYSA-N
XLogP3.71
TPSA116.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 5-cyano-6-[2-(5-cyano-2-methyl-6-methylsulfanyl-3-pyridinyl)-2-oxoethyl]sulfanyl-2-methylpyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[(5-Acetyl-3-cyano-6-methyl-2-pyridinyl)thio]acetic acid ethyl ester
CID 658166
Ethyl 5-cyano-2-methyl-6-(methylsulfanyl)-4-phenylpyridine-3-carboxylate
CID 2332950
Methyl 6-(benzylsulfanyl)-5-cyano-2-methylnicotinate
CID 1471668
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-oxo-1,2-dihydropyridine-3-carboxylate
CID 2325794
Ethyl 5-cyano-2-methyl-6-(naphthalen-1-ylmethylsulfanyl)pyridine-3-carboxylate
CID 2560156
Ethyl 5-cyano-6-(methylsulfanyl)-2-phenylnicotinate
CID 2745169
Cyto11E9
CID 2746380
Ethyl 5-cyano-2-methyl-6-methylsulfanylpyridine-3-carboxylate
CID 2745170
Tert-butyl [(5-acetyl-3-cyano-6-methylpyridin-2-yl)thio]acetate
CID 728682
Ethyl 6-[(2-amino-2-oxoethyl)sulfanyl]-5-cyano-2-methyl-4-phenylnicotinate
CID 990726
Ethyl 5-cyano-6-[(4-cyanophenyl)methylsulfanyl]-2-methylpyridine-3-carboxylate
CID 2999550

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-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[2-(5-cyano-2-methyl-6-methylsulfanyl-3-pyridinyl)-2-oxoethyl]sulfanyl-2-methylpyridine-3-carboxylate (CID 2325800) is ethyl 5-cyano-6-[2-(5-cyano-2-methyl-6-methylsulfanyl-3-pyridinyl)-2-oxoethyl]sulfanyl-2-methylpyridine-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-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[2-(5-cyano-2-methyl-6-methylsulfanyl-3-pyridinyl)-2-oxoethyl]sulfanyl-2-methylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(SCC(=O)c2cc(C#N)c(SC)nc2C)nc1C.
What is the InChIKey of ethyl 5-cyano-6-[2-(5-cyano-2-methyl-6-methylsulfanyl-3-pyridinyl)-2-oxoethyl]sulfanyl-2-methylpyridine-3-carboxylate?
The InChIKey is LANTWTDYHSIABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S2/c1-5-27-20(26)16-7-14(9-22)19(24-12(16)3)29-10-17(25)15-6-13(8-21)18(28-4)23-11(15)2/h6-7H,5,10H2,1-4H3.
What are the key properties of ethyl 5-cyano-6-[2-(5-cyano-2-methyl-6-methylsulfanyl-3-pyridinyl)-2-oxoethyl]sulfanyl-2-methylpyridine-3-carboxylate?
ethyl 5-cyano-6-[2-(5-cyano-2-methyl-6-methylsulfanyl-3-pyridinyl)-2-oxoethyl]sulfanyl-2-methylpyridine-3-carboxylate has a molecular weight of 426.52 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 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-methylpyridine-3-carboxylate is sourced from PubChem (CID 2325800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).