6-butyl-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonitrile

C15H17N3O2S — CID 18893827

IUPAC6-butyl-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonitrile
SMILESCCCCc1ccc(C#N)c(SC2CC(=O)N(C)C2=O)n1
InChIInChI=1S/C15H17N3O2S/c1-3-4-5-11-7-6-10(9-16)14(17-11)21-12-8-13(19)18(2)15(12)20/h6-7,12H,3-5,8H2,1-2H3
InChIKeyDFPRIYJCDQBAOH-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.15
Rot. Bonds5

About 6-butyl-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonitrile

6-butyl-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonitrile (PubChem CID 18893827) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 6-butyl-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-butyl-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonitrile
PubChem CID18893827
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name6-butyl-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonitrile
SMILESCCCCc1ccc(C#N)c(SC2CC(=O)N(C)C2=O)n1
InChIInChI=1S/C15H17N3O2S/c1-3-4-5-11-7-6-10(9-16)14(17-11)21-12-8-13(19)18(2)15(12)20/h6-7,12H,3-5,8H2,1-2H3
InChIKeyDFPRIYJCDQBAOH-UHFFFAOYSA-N
XLogP2.15
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonitrile?
The IUPAC name of 6-butyl-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonitrile (CID 18893827) is 6-butyl-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 6-butyl-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonitrile?
The canonical SMILES for 6-butyl-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonitrile is CCCCc1ccc(C#N)c(SC2CC(=O)N(C)C2=O)n1.
What is the InChIKey of 6-butyl-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonitrile?
The InChIKey is DFPRIYJCDQBAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-3-4-5-11-7-6-10(9-16)14(17-11)21-12-8-13(19)18(2)15(12)20/h6-7,12H,3-5,8H2,1-2H3.
What are the key properties of 6-butyl-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonitrile?
6-butyl-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonitrile has a molecular weight of 303.39 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 18893827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).