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

C20H21N3O4S — CID 659046

IUPACpropyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCCCOC(=O)CSC1=C(C#N)C(c2ccccc2OCC)C(C#N)C(=O)N1
InChIInChI=1S/C20H21N3O4S/c1-3-9-27-17(24)12-28-20-15(11-22)18(14(10-21)19(25)23-20)13-7-5-6-8-16(13)26-4-2/h5-8,14,18H,3-4,9,12H2,1-2H3,(H,23,25)
InChIKeyKRXRGLBHTVKRKC-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.86
Rot. Bonds8

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

propyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (PubChem CID 659046) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is propyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.

Molecular Properties

Compound Namepropyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
PubChem CID659046
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Namepropyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCCCOC(=O)CSC1=C(C#N)C(c2ccccc2OCC)C(C#N)C(=O)N1
InChIInChI=1S/C20H21N3O4S/c1-3-9-27-17(24)12-28-20-15(11-22)18(14(10-21)19(25)23-20)13-7-5-6-8-16(13)26-4-2/h5-8,14,18H,3-4,9,12H2,1-2H3,(H,23,25)
InChIKeyKRXRGLBHTVKRKC-UHFFFAOYSA-N
XLogP2.86
TPSA112.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The IUPAC name of propyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (CID 659046) is propyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.
What is the SMILES notation for propyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The canonical SMILES for propyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is CCCOC(=O)CSC1=C(C#N)C(c2ccccc2OCC)C(C#N)C(=O)N1.
What is the InChIKey of propyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The InChIKey is KRXRGLBHTVKRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-3-9-27-17(24)12-28-20-15(11-22)18(14(10-21)19(25)23-20)13-7-5-6-8-16(13)26-4-2/h5-8,14,18H,3-4,9,12H2,1-2H3,(H,23,25).
What are the key properties of propyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
propyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate has a molecular weight of 399.47 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is sourced from PubChem (CID 659046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).