methyl 3-[(5-chloro-3-cyano-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoate

C21H15ClN2O3S — CID 135187360

IUPACmethyl 3-[(5-chloro-3-cyano-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2[nH]c(=O)c(Cl)c(-c3ccccc3)c2C#N)c1
InChIInChI=1S/C21H15ClN2O3S/c1-27-21(26)15-9-5-6-13(10-15)12-28-20-16(11-23)17(18(22)19(25)24-20)14-7-3-2-4-8-14/h2-10H,12H2,1H3,(H,24,25)
InChIKeyDONQFTFPGHTOLO-UHFFFAOYSA-N
MW410.88 g/mol
LogP4.65
Rot. Bonds5

About methyl 3-[(5-chloro-3-cyano-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoate

methyl 3-[(5-chloro-3-cyano-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoate (PubChem CID 135187360) has the molecular formula C21H15ClN2O3S and a molecular weight of 410.88 g/mol. Its IUPAC name is methyl 3-[(5-chloro-3-cyano-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(5-chloro-3-cyano-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoate
PubChem CID135187360
Molecular FormulaC21H15ClN2O3S
Molecular Weight410.88 g/mol
Exact Mass410.05
IUPAC Namemethyl 3-[(5-chloro-3-cyano-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2[nH]c(=O)c(Cl)c(-c3ccccc3)c2C#N)c1
InChIInChI=1S/C21H15ClN2O3S/c1-27-21(26)15-9-5-6-13(10-15)12-28-20-16(11-23)17(18(22)19(25)24-20)14-7-3-2-4-8-14/h2-10H,12H2,1H3,(H,24,25)
InChIKeyDONQFTFPGHTOLO-UHFFFAOYSA-N
XLogP4.65
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(5-chloro-3-cyano-6-oxo-4-phenyl-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-[(5-chloro-3-cyano-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-[(5-chloro-3-cyano-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoate (CID 135187360) is methyl 3-[(5-chloro-3-cyano-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-[(5-chloro-3-cyano-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-[(5-chloro-3-cyano-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoate is COC(=O)c1cccc(CSc2[nH]c(=O)c(Cl)c(-c3ccccc3)c2C#N)c1.
What is the InChIKey of methyl 3-[(5-chloro-3-cyano-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoate?
The InChIKey is DONQFTFPGHTOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O3S/c1-27-21(26)15-9-5-6-13(10-15)12-28-20-16(11-23)17(18(22)19(25)24-20)14-7-3-2-4-8-14/h2-10H,12H2,1H3,(H,24,25).
What are the key properties of methyl 3-[(5-chloro-3-cyano-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoate?
methyl 3-[(5-chloro-3-cyano-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoate has a molecular weight of 410.88 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-chloro-3-cyano-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 135187360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).