5-acetyl-2-[(2-cyanophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile

C17H13N3OS — CID 792263

IUPAC5-acetyl-2-[(2-cyanophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCc2ccccc2C#N)nc1C
InChIInChI=1S/C17H13N3OS/c1-11-16(12(2)21)7-15(9-19)17(20-11)22-10-14-6-4-3-5-13(14)8-18/h3-7H,10H2,1-2H3
InChIKeyVOGCRXJLHIRQGJ-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.63
Rot. Bonds4

About 5-acetyl-2-[(2-cyanophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile

5-acetyl-2-[(2-cyanophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile (PubChem CID 792263) has the molecular formula C17H13N3OS and a molecular weight of 307.38 g/mol. Its IUPAC name is 5-acetyl-2-[(2-cyanophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-2-[(2-cyanophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile
PubChem CID792263
Molecular FormulaC17H13N3OS
Molecular Weight307.38 g/mol
Exact Mass307.08
IUPAC Name5-acetyl-2-[(2-cyanophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCc2ccccc2C#N)nc1C
InChIInChI=1S/C17H13N3OS/c1-11-16(12(2)21)7-15(9-19)17(20-11)22-10-14-6-4-3-5-13(14)8-18/h3-7H,10H2,1-2H3
InChIKeyVOGCRXJLHIRQGJ-UHFFFAOYSA-N
XLogP3.63
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[(2-cyanophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-2-[(2-cyanophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile (CID 792263) is 5-acetyl-2-[(2-cyanophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-2-[(2-cyanophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-2-[(2-cyanophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile is CC(=O)c1cc(C#N)c(SCc2ccccc2C#N)nc1C.
What is the InChIKey of 5-acetyl-2-[(2-cyanophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile?
The InChIKey is VOGCRXJLHIRQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3OS/c1-11-16(12(2)21)7-15(9-19)17(20-11)22-10-14-6-4-3-5-13(14)8-18/h3-7H,10H2,1-2H3.
What are the key properties of 5-acetyl-2-[(2-cyanophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile?
5-acetyl-2-[(2-cyanophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile has a molecular weight of 307.38 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[(2-cyanophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 792263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).