5-acetyl-2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-methylpyridine-3-carbonitrile

C19H15N3O3S — CID 18171760

IUPAC5-acetyl-2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-methylpyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCCN2C(=O)c3ccccc3C2=O)nc1C
InChIInChI=1S/C19H15N3O3S/c1-11-16(12(2)23)9-13(10-20)17(21-11)26-8-7-22-18(24)14-5-3-4-6-15(14)19(22)25/h3-6,9H,7-8H2,1-2H3
InChIKeyQDOAAPJXPRFOFR-UHFFFAOYSA-N
MW365.41 g/mol
LogP2.85
Rot. Bonds5

About 5-acetyl-2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-methylpyridine-3-carbonitrile

5-acetyl-2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-methylpyridine-3-carbonitrile (PubChem CID 18171760) has the molecular formula C19H15N3O3S and a molecular weight of 365.41 g/mol. Its IUPAC name is 5-acetyl-2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-methylpyridine-3-carbonitrile
PubChem CID18171760
Molecular FormulaC19H15N3O3S
Molecular Weight365.41 g/mol
Exact Mass365.08
IUPAC Name5-acetyl-2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-methylpyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCCN2C(=O)c3ccccc3C2=O)nc1C
InChIInChI=1S/C19H15N3O3S/c1-11-16(12(2)23)9-13(10-20)17(21-11)26-8-7-22-18(24)14-5-3-4-6-15(14)19(22)25/h3-6,9H,7-8H2,1-2H3
InChIKeyQDOAAPJXPRFOFR-UHFFFAOYSA-N
XLogP2.85
TPSA91.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-methylpyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-methylpyridine-3-carbonitrile (CID 18171760) is 5-acetyl-2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-methylpyridine-3-carbonitrile is CC(=O)c1cc(C#N)c(SCCN2C(=O)c3ccccc3C2=O)nc1C.
What is the InChIKey of 5-acetyl-2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-methylpyridine-3-carbonitrile?
The InChIKey is QDOAAPJXPRFOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S/c1-11-16(12(2)23)9-13(10-20)17(21-11)26-8-7-22-18(24)14-5-3-4-6-15(14)19(22)25/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 5-acetyl-2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-methylpyridine-3-carbonitrile?
5-acetyl-2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-methylpyridine-3-carbonitrile has a molecular weight of 365.41 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 18171760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).