methyl 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoate

C16H14N2O3S — CID 135187851

IUPACmethyl 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2[nH]c(=O)cc(C)c2C#N)c1
InChIInChI=1S/C16H14N2O3S/c1-10-6-14(19)18-15(13(10)8-17)22-9-11-4-3-5-12(7-11)16(20)21-2/h3-7H,9H2,1-2H3,(H,18,19)
InChIKeyVDSGLNGDDSFHAQ-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.63
Rot. Bonds4

About methyl 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoate

methyl 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoate (PubChem CID 135187851) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is methyl 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoate
PubChem CID135187851
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Namemethyl 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2[nH]c(=O)cc(C)c2C#N)c1
InChIInChI=1S/C16H14N2O3S/c1-10-6-14(19)18-15(13(10)8-17)22-9-11-4-3-5-12(7-11)16(20)21-2/h3-7H,9H2,1-2H3,(H,18,19)
InChIKeyVDSGLNGDDSFHAQ-UHFFFAOYSA-N
XLogP2.63
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoate 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 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoate (CID 135187851) is methyl 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoate is COC(=O)c1cccc(CSc2[nH]c(=O)cc(C)c2C#N)c1.
What is the InChIKey of methyl 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoate?
The InChIKey is VDSGLNGDDSFHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-10-6-14(19)18-15(13(10)8-17)22-9-11-4-3-5-12(7-11)16(20)21-2/h3-7H,9H2,1-2H3,(H,18,19).
What are the key properties of methyl 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoate?
methyl 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoate has a molecular weight of 314.37 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 135187851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).