methyl 3-(3,5-dicyano-2-oxo-6-sulfanyl-1H-pyridin-4-yl)benzoate

C15H9N3O3S — CID 176980550

IUPACmethyl 3-(3,5-dicyano-2-oxo-6-sulfanyl-1H-pyridin-4-yl)benzoate
SMILESCOC(=O)c1cccc(-c2c(C#N)c(S)[nH]c(=O)c2C#N)c1
InChIInChI=1S/C15H9N3O3S/c1-21-15(20)9-4-2-3-8(5-9)12-10(6-16)13(19)18-14(22)11(12)7-17/h2-5H,1H3,(H2,18,19,22)
InChIKeyUFWLLOVNDOYPGN-UHFFFAOYSA-N
MW311.32 g/mol
LogP1.86
Rot. Bonds2

About methyl 3-(3,5-dicyano-2-oxo-6-sulfanyl-1H-pyridin-4-yl)benzoate

methyl 3-(3,5-dicyano-2-oxo-6-sulfanyl-1H-pyridin-4-yl)benzoate (PubChem CID 176980550) has the molecular formula C15H9N3O3S and a molecular weight of 311.32 g/mol. Its IUPAC name is methyl 3-(3,5-dicyano-2-oxo-6-sulfanyl-1H-pyridin-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(3,5-dicyano-2-oxo-6-sulfanyl-1H-pyridin-4-yl)benzoate
PubChem CID176980550
Molecular FormulaC15H9N3O3S
Molecular Weight311.32 g/mol
Exact Mass311.04
IUPAC Namemethyl 3-(3,5-dicyano-2-oxo-6-sulfanyl-1H-pyridin-4-yl)benzoate
SMILESCOC(=O)c1cccc(-c2c(C#N)c(S)[nH]c(=O)c2C#N)c1
InChIInChI=1S/C15H9N3O3S/c1-21-15(20)9-4-2-3-8(5-9)12-10(6-16)13(19)18-14(22)11(12)7-17/h2-5H,1H3,(H2,18,19,22)
InChIKeyUFWLLOVNDOYPGN-UHFFFAOYSA-N
XLogP1.86
TPSA106.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl 3-(3,5-dicyano-2-oxo-6-sulfanyl-1H-pyridin-4-yl)benzoate with MolForge

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Related Compounds

3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)benzoic acid
CID 169393283
methyl 4-[3-[3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenoxy]propoxy]benzoate
CID 169395668
methyl 5-cyano-2-methyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate
CID 15149452
methyl 3-(2-methyl-6-sulfanylphenyl)benzoate
CID 174321079
methyl 3-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate
CID 169398246
methyl 3-(6-cyano-3-pyridinyl)benzoate
CID 69487036
methyl 3-(2-cyanothiophen-3-yl)benzoate
CID 18945141
methyl 3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methylbenzoate
CID 168585814
methyl 3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methoxybenzoate
CID 168586451
2-amino-4-[3-(4-methoxyphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393882
3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)benzoic acid
CID 168585684
CID 159558349
CID 159558349

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,5-dicyano-2-oxo-6-sulfanyl-1H-pyridin-4-yl)benzoate?
The IUPAC name of methyl 3-(3,5-dicyano-2-oxo-6-sulfanyl-1H-pyridin-4-yl)benzoate (CID 176980550) is methyl 3-(3,5-dicyano-2-oxo-6-sulfanyl-1H-pyridin-4-yl)benzoate.
What is the SMILES notation for methyl 3-(3,5-dicyano-2-oxo-6-sulfanyl-1H-pyridin-4-yl)benzoate?
The canonical SMILES for methyl 3-(3,5-dicyano-2-oxo-6-sulfanyl-1H-pyridin-4-yl)benzoate is COC(=O)c1cccc(-c2c(C#N)c(S)[nH]c(=O)c2C#N)c1.
What is the InChIKey of methyl 3-(3,5-dicyano-2-oxo-6-sulfanyl-1H-pyridin-4-yl)benzoate?
The InChIKey is UFWLLOVNDOYPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O3S/c1-21-15(20)9-4-2-3-8(5-9)12-10(6-16)13(19)18-14(22)11(12)7-17/h2-5H,1H3,(H2,18,19,22).
What are the key properties of methyl 3-(3,5-dicyano-2-oxo-6-sulfanyl-1H-pyridin-4-yl)benzoate?
methyl 3-(3,5-dicyano-2-oxo-6-sulfanyl-1H-pyridin-4-yl)benzoate has a molecular weight of 311.32 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,5-dicyano-2-oxo-6-sulfanyl-1H-pyridin-4-yl)benzoate is sourced from PubChem (CID 176980550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).