ethyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate

C19H19N3O4S — CID 646814

IUPACethyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1=C(C#N)C(c2ccccc2OCC)C(C#N)C(=O)N1
InChIInChI=1S/C19H19N3O4S/c1-3-25-15-8-6-5-7-12(15)17-13(9-20)18(24)22-19(14(17)10-21)27-11-16(23)26-4-2/h5-8,13,17H,3-4,11H2,1-2H3,(H,22,24)
InChIKeyLZOWUCRAMRNJNQ-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.47
Rot. Bonds7

About ethyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate

ethyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (PubChem CID 646814) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is ethyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
PubChem CID646814
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Nameethyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1=C(C#N)C(c2ccccc2OCC)C(C#N)C(=O)N1
InChIInChI=1S/C19H19N3O4S/c1-3-25-15-8-6-5-7-12(15)17-13(9-20)18(24)22-19(14(17)10-21)27-11-16(23)26-4-2/h5-8,13,17H,3-4,11H2,1-2H3,(H,22,24)
InChIKeyLZOWUCRAMRNJNQ-UHFFFAOYSA-N
XLogP2.47
TPSA112.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_E(4)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (CID 646814) is ethyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is CCOC(=O)CSC1=C(C#N)C(c2ccccc2OCC)C(C#N)C(=O)N1.
What is the InChIKey of ethyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The InChIKey is LZOWUCRAMRNJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-3-25-15-8-6-5-7-12(15)17-13(9-20)18(24)22-19(14(17)10-21)27-11-16(23)26-4-2/h5-8,13,17H,3-4,11H2,1-2H3,(H,22,24).
What are the key properties of ethyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
ethyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate has a molecular weight of 385.45 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is sourced from PubChem (CID 646814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).