ethyl 2-[(3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl)sulfanyl]acetate

C13H15N3O3S — CID 4184925

IUPACethyl 2-[(3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl)sulfanyl]acetate
SMILESCCOC(=O)CSC1=C(C#N)C(C)(C)C(C#N)C(=O)N1
InChIInChI=1S/C13H15N3O3S/c1-4-19-10(17)7-20-12-9(6-15)13(2,3)8(5-14)11(18)16-12/h8H,4,7H2,1-3H3,(H,16,18)
InChIKeyWQVQFGAGAQJFMM-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.31
Rot. Bonds4

About ethyl 2-[(3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl)sulfanyl]acetate

ethyl 2-[(3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl)sulfanyl]acetate (PubChem CID 4184925) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is ethyl 2-[(3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl)sulfanyl]acetate
PubChem CID4184925
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Nameethyl 2-[(3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl)sulfanyl]acetate
SMILESCCOC(=O)CSC1=C(C#N)C(C)(C)C(C#N)C(=O)N1
InChIInChI=1S/C13H15N3O3S/c1-4-19-10(17)7-20-12-9(6-15)13(2,3)8(5-14)11(18)16-12/h8H,4,7H2,1-3H3,(H,16,18)
InChIKeyWQVQFGAGAQJFMM-UHFFFAOYSA-N
XLogP1.31
TPSA102.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl)sulfanyl]acetate (CID 4184925) is ethyl 2-[(3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl)sulfanyl]acetate is CCOC(=O)CSC1=C(C#N)C(C)(C)C(C#N)C(=O)N1.
What is the InChIKey of ethyl 2-[(3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl)sulfanyl]acetate?
The InChIKey is WQVQFGAGAQJFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-4-19-10(17)7-20-12-9(6-15)13(2,3)8(5-14)11(18)16-12/h8H,4,7H2,1-3H3,(H,16,18).
What are the key properties of ethyl 2-[(3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl)sulfanyl]acetate?
ethyl 2-[(3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl)sulfanyl]acetate has a molecular weight of 293.35 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl)sulfanyl]acetate is sourced from PubChem (CID 4184925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).