5-acetyl-6-methyl-2-(3-methylbut-2-enylsulfanyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile

C18H20N2OS2 — CID 2862350

IUPAC5-acetyl-6-methyl-2-(3-methylbut-2-enylsulfanyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCC=C(C)C)=C(C#N)C1c1cccs1
InChIInChI=1S/C18H20N2OS2/c1-11(2)7-9-23-18-14(10-19)17(15-6-5-8-22-15)16(13(4)21)12(3)20-18/h5-8,17,20H,9H2,1-4H3
InChIKeyNIDDXMHTRJYYSZ-UHFFFAOYSA-N
MW344.51 g/mol
LogP4.73
Rot. Bonds5

About 5-acetyl-6-methyl-2-(3-methylbut-2-enylsulfanyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile

5-acetyl-6-methyl-2-(3-methylbut-2-enylsulfanyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile (PubChem CID 2862350) has the molecular formula C18H20N2OS2 and a molecular weight of 344.51 g/mol. Its IUPAC name is 5-acetyl-6-methyl-2-(3-methylbut-2-enylsulfanyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-6-methyl-2-(3-methylbut-2-enylsulfanyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile
PubChem CID2862350
Molecular FormulaC18H20N2OS2
Molecular Weight344.51 g/mol
Exact Mass344.10
IUPAC Name5-acetyl-6-methyl-2-(3-methylbut-2-enylsulfanyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCC=C(C)C)=C(C#N)C1c1cccs1
InChIInChI=1S/C18H20N2OS2/c1-11(2)7-9-23-18-14(10-19)17(15-6-5-8-22-15)16(13(4)21)12(3)20-18/h5-8,17,20H,9H2,1-4H3
InChIKeyNIDDXMHTRJYYSZ-UHFFFAOYSA-N
XLogP4.73
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.51
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-methyl-2-(3-methylbut-2-enylsulfanyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-6-methyl-2-(3-methylbut-2-enylsulfanyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile (CID 2862350) is 5-acetyl-6-methyl-2-(3-methylbut-2-enylsulfanyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-6-methyl-2-(3-methylbut-2-enylsulfanyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-6-methyl-2-(3-methylbut-2-enylsulfanyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile is CC(=O)C1=C(C)NC(SCC=C(C)C)=C(C#N)C1c1cccs1.
What is the InChIKey of 5-acetyl-6-methyl-2-(3-methylbut-2-enylsulfanyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is NIDDXMHTRJYYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS2/c1-11(2)7-9-23-18-14(10-19)17(15-6-5-8-22-15)16(13(4)21)12(3)20-18/h5-8,17,20H,9H2,1-4H3.
What are the key properties of 5-acetyl-6-methyl-2-(3-methylbut-2-enylsulfanyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile?
5-acetyl-6-methyl-2-(3-methylbut-2-enylsulfanyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 344.51 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-methyl-2-(3-methylbut-2-enylsulfanyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 2862350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).