2-[(5-acetyl-3-cyano-4,6-dimethyl-1,4-dihydropyridin-2-yl)sulfanyl]acetamide

C12H15N3O2S — CID 3120949

IUPAC2-[(5-acetyl-3-cyano-4,6-dimethyl-1,4-dihydropyridin-2-yl)sulfanyl]acetamide
SMILESCC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1C
InChIInChI=1S/C12H15N3O2S/c1-6-9(4-13)12(18-5-10(14)17)15-7(2)11(6)8(3)16/h6,15H,5H2,1-3H3,(H2,14,17)
InChIKeyAWMHHQHWCGFEEY-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.04
Rot. Bonds4

About 2-[(5-acetyl-3-cyano-4,6-dimethyl-1,4-dihydropyridin-2-yl)sulfanyl]acetamide

2-[(5-acetyl-3-cyano-4,6-dimethyl-1,4-dihydropyridin-2-yl)sulfanyl]acetamide (PubChem CID 3120949) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 2-[(5-acetyl-3-cyano-4,6-dimethyl-1,4-dihydropyridin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound Name2-[(5-acetyl-3-cyano-4,6-dimethyl-1,4-dihydropyridin-2-yl)sulfanyl]acetamide
PubChem CID3120949
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name2-[(5-acetyl-3-cyano-4,6-dimethyl-1,4-dihydropyridin-2-yl)sulfanyl]acetamide
SMILESCC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1C
InChIInChI=1S/C12H15N3O2S/c1-6-9(4-13)12(18-5-10(14)17)15-7(2)11(6)8(3)16/h6,15H,5H2,1-3H3,(H2,14,17)
InChIKeyAWMHHQHWCGFEEY-UHFFFAOYSA-N
XLogP1.04
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyl-3-cyano-4,6-dimethyl-1,4-dihydropyridin-2-yl)sulfanyl]acetamide?
The IUPAC name of 2-[(5-acetyl-3-cyano-4,6-dimethyl-1,4-dihydropyridin-2-yl)sulfanyl]acetamide (CID 3120949) is 2-[(5-acetyl-3-cyano-4,6-dimethyl-1,4-dihydropyridin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for 2-[(5-acetyl-3-cyano-4,6-dimethyl-1,4-dihydropyridin-2-yl)sulfanyl]acetamide?
The canonical SMILES for 2-[(5-acetyl-3-cyano-4,6-dimethyl-1,4-dihydropyridin-2-yl)sulfanyl]acetamide is CC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1C.
What is the InChIKey of 2-[(5-acetyl-3-cyano-4,6-dimethyl-1,4-dihydropyridin-2-yl)sulfanyl]acetamide?
The InChIKey is AWMHHQHWCGFEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-6-9(4-13)12(18-5-10(14)17)15-7(2)11(6)8(3)16/h6,15H,5H2,1-3H3,(H2,14,17).
What are the key properties of 2-[(5-acetyl-3-cyano-4,6-dimethyl-1,4-dihydropyridin-2-yl)sulfanyl]acetamide?
2-[(5-acetyl-3-cyano-4,6-dimethyl-1,4-dihydropyridin-2-yl)sulfanyl]acetamide has a molecular weight of 265.34 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetyl-3-cyano-4,6-dimethyl-1,4-dihydropyridin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 3120949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).