ethyl 2-amino-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanylpyridine-3-carboxylate

C12H13N3O4S — CID 3396473

IUPACethyl 2-amino-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SCC(=O)OC)nc1N
InChIInChI=1S/C12H13N3O4S/c1-3-19-12(17)8-4-7(5-13)11(15-10(8)14)20-6-9(16)18-2/h4H,3,6H2,1-2H3,(H2,14,15)
InChIKeyPFJNWRFEVGQWEC-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.98
Rot. Bonds5

About ethyl 2-amino-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanylpyridine-3-carboxylate

ethyl 2-amino-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanylpyridine-3-carboxylate (PubChem CID 3396473) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is ethyl 2-amino-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanylpyridine-3-carboxylate
PubChem CID3396473
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Nameethyl 2-amino-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SCC(=O)OC)nc1N
InChIInChI=1S/C12H13N3O4S/c1-3-19-12(17)8-4-7(5-13)11(15-10(8)14)20-6-9(16)18-2/h4H,3,6H2,1-2H3,(H2,14,15)
InChIKeyPFJNWRFEVGQWEC-UHFFFAOYSA-N
XLogP0.98
TPSA115.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-amino-5-cyano-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 53297538
ethyl 5-cyano-6-(cyanomethylsulfanyl)-2-methylpyridine-3-carboxylate
CID 2385885
ethyl 5-cyano-2-methyl-6-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 17410405
methyl 2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetate
CID 654307
methyl 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetate
CID 865487
methyl 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanylacetate
CID 1450792
methyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate
CID 3207602
ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
CID 5058723
ethyl (3S)-3-[[2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate
CID 98005197
tert-butyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
CID 728682
ethyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate
CID 3207603
ethyl 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate
CID 605145

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanylpyridine-3-carboxylate?
The IUPAC name of ethyl 2-amino-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanylpyridine-3-carboxylate (CID 3396473) is ethyl 2-amino-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanylpyridine-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(SCC(=O)OC)nc1N.
What is the InChIKey of ethyl 2-amino-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanylpyridine-3-carboxylate?
The InChIKey is PFJNWRFEVGQWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-3-19-12(17)8-4-7(5-13)11(15-10(8)14)20-6-9(16)18-2/h4H,3,6H2,1-2H3,(H2,14,15).
What are the key properties of ethyl 2-amino-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanylpyridine-3-carboxylate?
ethyl 2-amino-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanylpyridine-3-carboxylate has a molecular weight of 295.32 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 3396473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).