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

C25H24N2O2S — CID 2862199

IUPAC5-acetyl-4-(4-ethylphenyl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile
SMILESCCc1ccc(C2C(C#N)=C(SCC(=O)c3ccccc3)NC(C)=C2C(C)=O)cc1
InChIInChI=1S/C25H24N2O2S/c1-4-18-10-12-20(13-11-18)24-21(14-26)25(27-16(2)23(24)17(3)28)30-15-22(29)19-8-6-5-7-9-19/h5-13,24,27H,4,15H2,1-3H3
InChIKeyKYFNJORLZVCZGQ-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.15
Rot. Bonds7

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

5-acetyl-4-(4-ethylphenyl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile (PubChem CID 2862199) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is 5-acetyl-4-(4-ethylphenyl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-4-(4-ethylphenyl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile
PubChem CID2862199
Molecular FormulaC25H24N2O2S
Molecular Weight416.55 g/mol
Exact Mass416.16
IUPAC Name5-acetyl-4-(4-ethylphenyl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile
SMILESCCc1ccc(C2C(C#N)=C(SCC(=O)c3ccccc3)NC(C)=C2C(C)=O)cc1
InChIInChI=1S/C25H24N2O2S/c1-4-18-10-12-20(13-11-18)24-21(14-26)25(27-16(2)23(24)17(3)28)30-15-22(29)19-8-6-5-7-9-19/h5-13,24,27H,4,15H2,1-3H3
InChIKeyKYFNJORLZVCZGQ-UHFFFAOYSA-N
XLogP5.15
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-(4-ethylphenyl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-4-(4-ethylphenyl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile (CID 2862199) is 5-acetyl-4-(4-ethylphenyl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-4-(4-ethylphenyl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-4-(4-ethylphenyl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile is CCc1ccc(C2C(C#N)=C(SCC(=O)c3ccccc3)NC(C)=C2C(C)=O)cc1.
What is the InChIKey of 5-acetyl-4-(4-ethylphenyl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is KYFNJORLZVCZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-4-18-10-12-20(13-11-18)24-21(14-26)25(27-16(2)23(24)17(3)28)30-15-22(29)19-8-6-5-7-9-19/h5-13,24,27H,4,15H2,1-3H3.
What are the key properties of 5-acetyl-4-(4-ethylphenyl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile?
5-acetyl-4-(4-ethylphenyl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 416.55 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-(4-ethylphenyl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 2862199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).