5-acetyl-6-methyl-4-(2-methylpropyl)-2-methylsulfanyl-1,4-dihydropyridine-3-carbonitrile

C14H20N2OS — CID 657988

IUPAC5-acetyl-6-methyl-4-(2-methylpropyl)-2-methylsulfanyl-1,4-dihydropyridine-3-carbonitrile
SMILESCSC1=C(C#N)C(CC(C)C)C(C(C)=O)=C(C)N1
InChIInChI=1S/C14H20N2OS/c1-8(2)6-11-12(7-15)14(18-5)16-9(3)13(11)10(4)17/h8,11,16H,6H2,1-5H3
InChIKeyJMFTVZGFMYYZNU-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.21
Rot. Bonds4

About 5-acetyl-6-methyl-4-(2-methylpropyl)-2-methylsulfanyl-1,4-dihydropyridine-3-carbonitrile

5-acetyl-6-methyl-4-(2-methylpropyl)-2-methylsulfanyl-1,4-dihydropyridine-3-carbonitrile (PubChem CID 657988) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 5-acetyl-6-methyl-4-(2-methylpropyl)-2-methylsulfanyl-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-6-methyl-4-(2-methylpropyl)-2-methylsulfanyl-1,4-dihydropyridine-3-carbonitrile
PubChem CID657988
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name5-acetyl-6-methyl-4-(2-methylpropyl)-2-methylsulfanyl-1,4-dihydropyridine-3-carbonitrile
SMILESCSC1=C(C#N)C(CC(C)C)C(C(C)=O)=C(C)N1
InChIInChI=1S/C14H20N2OS/c1-8(2)6-11-12(7-15)14(18-5)16-9(3)13(11)10(4)17/h8,11,16H,6H2,1-5H3
InChIKeyJMFTVZGFMYYZNU-UHFFFAOYSA-N
XLogP3.21
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-methyl-4-(2-methylpropyl)-2-methylsulfanyl-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-6-methyl-4-(2-methylpropyl)-2-methylsulfanyl-1,4-dihydropyridine-3-carbonitrile (CID 657988) is 5-acetyl-6-methyl-4-(2-methylpropyl)-2-methylsulfanyl-1,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-6-methyl-4-(2-methylpropyl)-2-methylsulfanyl-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-6-methyl-4-(2-methylpropyl)-2-methylsulfanyl-1,4-dihydropyridine-3-carbonitrile is CSC1=C(C#N)C(CC(C)C)C(C(C)=O)=C(C)N1.
What is the InChIKey of 5-acetyl-6-methyl-4-(2-methylpropyl)-2-methylsulfanyl-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is JMFTVZGFMYYZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-8(2)6-11-12(7-15)14(18-5)16-9(3)13(11)10(4)17/h8,11,16H,6H2,1-5H3.
What are the key properties of 5-acetyl-6-methyl-4-(2-methylpropyl)-2-methylsulfanyl-1,4-dihydropyridine-3-carbonitrile?
5-acetyl-6-methyl-4-(2-methylpropyl)-2-methylsulfanyl-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 264.39 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-methyl-4-(2-methylpropyl)-2-methylsulfanyl-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 657988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).