ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenylpyridine-3-carboxylate

C18H17N3O3S — CID 990726

IUPACethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)nc(SCC(N)=O)c(C#N)c1-c1ccccc1
InChIInChI=1S/C18H17N3O3S/c1-3-24-18(23)15-11(2)21-17(25-10-14(20)22)13(9-19)16(15)12-7-5-4-6-8-12/h4-8H,3,10H2,1-2H3,(H2,20,22)
InChIKeySGLZEIFZCXXOKH-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.68
Rot. Bonds6

About ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenylpyridine-3-carboxylate

ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenylpyridine-3-carboxylate (PubChem CID 990726) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenylpyridine-3-carboxylate
PubChem CID990726
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Nameethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)nc(SCC(N)=O)c(C#N)c1-c1ccccc1
InChIInChI=1S/C18H17N3O3S/c1-3-24-18(23)15-11(2)21-17(25-10-14(20)22)13(9-19)16(15)12-7-5-4-6-8-12/h4-8H,3,10H2,1-2H3,(H2,20,22)
InChIKeySGLZEIFZCXXOKH-UHFFFAOYSA-N
XLogP2.68
TPSA106.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenylpyridine-3-carboxylate with MolForge

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Related Compounds

Mrs-1523
CID 3661570
Mrs1486
CID 9843120
Mrs1476
CID 9885773
Ethyl 4-[({[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}acetyl)amino]benzoate
CID 3858365
2-[(6-Methyl-3-oxo-1,3-dihydrofuro[3,4-c]pyridin-4-yl)thio]acetamide
CID 1521522
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
6-Ethyl-5-(2-fluoro-ethylsulfanylcarbonyl)-2-phenyl-4-propyl-nicotinic acid propyl ester
CID 9802080
Propyl 6-ethyl-2-phenyl-4-propyl-5-(2,2,2-trifluoroethylsulfanylcarbonyl)pyridine-3-carboxylate
CID 9803966
6-(2-Acetylsulfanyl-ethyl)-5-ethylsulfanylcarbonyl-2-phenyl-4-propyl-nicotinic acid ethyl ester
CID 9804259
4,6-Diethyl-5-ethylsulfanylcarbonyl-2-phenyl-nicotinic acid 2-fluoro-ethyl ester
CID 9843325
4-(2-Acetylsulfanyl-ethyl)-6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-nicotinic acid propyl ester
CID 9847046

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenylpyridine-3-carboxylate (CID 990726) is ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenylpyridine-3-carboxylate is CCOC(=O)c1c(C)nc(SCC(N)=O)c(C#N)c1-c1ccccc1.
What is the InChIKey of ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenylpyridine-3-carboxylate?
The InChIKey is SGLZEIFZCXXOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-3-24-18(23)15-11(2)21-17(25-10-14(20)22)13(9-19)16(15)12-7-5-4-6-8-12/h4-8H,3,10H2,1-2H3,(H2,20,22).
What are the key properties of ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenylpyridine-3-carboxylate?
ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenylpyridine-3-carboxylate has a molecular weight of 355.42 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenylpyridine-3-carboxylate is sourced from PubChem (CID 990726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).