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

C17H17ClN2O3S — CID 2855568

IUPACpropyl 2-[[4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCCCOC(=O)CSC1=C(C#N)C(c2ccccc2Cl)CC(=O)N1
InChIInChI=1S/C17H17ClN2O3S/c1-2-7-23-16(22)10-24-17-13(9-19)12(8-15(21)20-17)11-5-3-4-6-14(11)18/h3-6,12H,2,7-8,10H2,1H3,(H,20,21)
InChIKeyHHPQZZGOQDPZOX-UHFFFAOYSA-N
MW364.85 g/mol
LogP3.37
Rot. Bonds6

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

propyl 2-[[4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (PubChem CID 2855568) has the molecular formula C17H17ClN2O3S and a molecular weight of 364.85 g/mol. Its IUPAC name is propyl 2-[[4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.

Molecular Properties

Compound Namepropyl 2-[[4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
PubChem CID2855568
Molecular FormulaC17H17ClN2O3S
Molecular Weight364.85 g/mol
Exact Mass364.06
IUPAC Namepropyl 2-[[4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCCCOC(=O)CSC1=C(C#N)C(c2ccccc2Cl)CC(=O)N1
InChIInChI=1S/C17H17ClN2O3S/c1-2-7-23-16(22)10-24-17-13(9-19)12(8-15(21)20-17)11-5-3-4-6-14(11)18/h3-6,12H,2,7-8,10H2,1H3,(H,20,21)
InChIKeyHHPQZZGOQDPZOX-UHFFFAOYSA-N
XLogP3.37
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propyl 2-[[4-(2-chlorophenyl)-5-cyano-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-[[4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The IUPAC name of propyl 2-[[4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (CID 2855568) is propyl 2-[[4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.
What is the SMILES notation for propyl 2-[[4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The canonical SMILES for propyl 2-[[4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is CCCOC(=O)CSC1=C(C#N)C(c2ccccc2Cl)CC(=O)N1.
What is the InChIKey of propyl 2-[[4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The InChIKey is HHPQZZGOQDPZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3S/c1-2-7-23-16(22)10-24-17-13(9-19)12(8-15(21)20-17)11-5-3-4-6-14(11)18/h3-6,12H,2,7-8,10H2,1H3,(H,20,21).
What are the key properties of propyl 2-[[4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
propyl 2-[[4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate has a molecular weight of 364.85 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[[4-(2-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is sourced from PubChem (CID 2855568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).