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

C21H24N2O2S — CID 657982

IUPAC5-acetyl-6-methyl-4-(2-methylpropyl)-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCC(=O)c2ccccc2)=C(C#N)C1CC(C)C
InChIInChI=1S/C21H24N2O2S/c1-13(2)10-17-18(11-22)21(23-14(3)20(17)15(4)24)26-12-19(25)16-8-6-5-7-9-16/h5-9,13,17,23H,10,12H2,1-4H3
InChIKeyOJKMJTAEFRNSBW-UHFFFAOYSA-N
MW368.50 g/mol
LogP4.47
Rot. Bonds7

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

5-acetyl-6-methyl-4-(2-methylpropyl)-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile (PubChem CID 657982) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is 5-acetyl-6-methyl-4-(2-methylpropyl)-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-6-methyl-4-(2-methylpropyl)-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile
PubChem CID657982
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name5-acetyl-6-methyl-4-(2-methylpropyl)-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCC(=O)c2ccccc2)=C(C#N)C1CC(C)C
InChIInChI=1S/C21H24N2O2S/c1-13(2)10-17-18(11-22)21(23-14(3)20(17)15(4)24)26-12-19(25)16-8-6-5-7-9-16/h5-9,13,17,23H,10,12H2,1-4H3
InChIKeyOJKMJTAEFRNSBW-UHFFFAOYSA-N
XLogP4.47
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-methyl-4-(2-methylpropyl)-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-6-methyl-4-(2-methylpropyl)-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile (CID 657982) is 5-acetyl-6-methyl-4-(2-methylpropyl)-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-6-methyl-4-(2-methylpropyl)-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-6-methyl-4-(2-methylpropyl)-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile is CC(=O)C1=C(C)NC(SCC(=O)c2ccccc2)=C(C#N)C1CC(C)C.
What is the InChIKey of 5-acetyl-6-methyl-4-(2-methylpropyl)-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is OJKMJTAEFRNSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-13(2)10-17-18(11-22)21(23-14(3)20(17)15(4)24)26-12-19(25)16-8-6-5-7-9-16/h5-9,13,17,23H,10,12H2,1-4H3.
What are the key properties of 5-acetyl-6-methyl-4-(2-methylpropyl)-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile?
5-acetyl-6-methyl-4-(2-methylpropyl)-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 368.50 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-methyl-4-(2-methylpropyl)-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 657982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).