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

C15H14N2O3S — CID 2998283

IUPACmethyl 2-[(5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetate
SMILESCOC(=O)CSC1=C(C#N)C(c2ccccc2)CC(=O)N1
InChIInChI=1S/C15H14N2O3S/c1-20-14(19)9-21-15-12(8-16)11(7-13(18)17-15)10-5-3-2-4-6-10/h2-6,11H,7,9H2,1H3,(H,17,18)
InChIKeyXXQWUCAXZIAJPE-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.93
Rot. Bonds4

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

methyl 2-[(5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetate (PubChem CID 2998283) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is methyl 2-[(5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetate
PubChem CID2998283
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Namemethyl 2-[(5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetate
SMILESCOC(=O)CSC1=C(C#N)C(c2ccccc2)CC(=O)N1
InChIInChI=1S/C15H14N2O3S/c1-20-14(19)9-21-15-12(8-16)11(7-13(18)17-15)10-5-3-2-4-6-10/h2-6,11H,7,9H2,1H3,(H,17,18)
InChIKeyXXQWUCAXZIAJPE-UHFFFAOYSA-N
XLogP1.93
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(5-cyano-2-oxo-4-phenyl-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 methyl 2-[(5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetate (CID 2998283) is methyl 2-[(5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetate is COC(=O)CSC1=C(C#N)C(c2ccccc2)CC(=O)N1.
What is the InChIKey of methyl 2-[(5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetate?
The InChIKey is XXQWUCAXZIAJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-20-14(19)9-21-15-12(8-16)11(7-13(18)17-15)10-5-3-2-4-6-10/h2-6,11H,7,9H2,1H3,(H,17,18).
What are the key properties of methyl 2-[(5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetate?
methyl 2-[(5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetate has a molecular weight of 302.36 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetate is sourced from PubChem (CID 2998283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).