5-acetyl-6-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanylpyridine-3-carbonitrile

C18H16N2OS — CID 5285057

IUPAC5-acetyl-6-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanylpyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SC/C=C/c2ccccc2)nc1C
InChIInChI=1S/C18H16N2OS/c1-13-17(14(2)21)11-16(12-19)18(20-13)22-10-6-9-15-7-4-3-5-8-15/h3-9,11H,10H2,1-2H3/b9-6+
InChIKeyZJECMLPOSCPQNI-RMKNXTFCSA-N
MW308.41 g/mol
LogP4.27
Rot. Bonds5

About 5-acetyl-6-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanylpyridine-3-carbonitrile

5-acetyl-6-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanylpyridine-3-carbonitrile (PubChem CID 5285057) has the molecular formula C18H16N2OS and a molecular weight of 308.41 g/mol. Its IUPAC name is 5-acetyl-6-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-6-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanylpyridine-3-carbonitrile
PubChem CID5285057
Molecular FormulaC18H16N2OS
Molecular Weight308.41 g/mol
Exact Mass308.10
IUPAC Name5-acetyl-6-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanylpyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SC/C=C/c2ccccc2)nc1C
InChIInChI=1S/C18H16N2OS/c1-13-17(14(2)21)11-16(12-19)18(20-13)22-10-6-9-15-7-4-3-5-8-15/h3-9,11H,10H2,1-2H3/b9-6+
InChIKeyZJECMLPOSCPQNI-RMKNXTFCSA-N
XLogP4.27
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 3137550
CID 3137550
CID 15496775
CID 15496775
CID 15496776
CID 15496776
CID 657971
CID 657971
CID 658166
CID 658166
CID 660422
CID 660422
CID 683835
CID 683835
CID 717110
CID 717110
CID 1893077
CID 1893077
CID 720466
CID 720466
CID 569520
CID 569520
CID 655086
CID 655086

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanylpyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-6-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanylpyridine-3-carbonitrile (CID 5285057) is 5-acetyl-6-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-6-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanylpyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-6-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanylpyridine-3-carbonitrile is CC(=O)c1cc(C#N)c(SC/C=C/c2ccccc2)nc1C.
What is the InChIKey of 5-acetyl-6-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanylpyridine-3-carbonitrile?
The InChIKey is ZJECMLPOSCPQNI-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H16N2OS/c1-13-17(14(2)21)11-16(12-19)18(20-13)22-10-6-9-15-7-4-3-5-8-15/h3-9,11H,10H2,1-2H3/b9-6+.
What are the key properties of 5-acetyl-6-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanylpyridine-3-carbonitrile?
5-acetyl-6-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanylpyridine-3-carbonitrile has a molecular weight of 308.41 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 5285057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).