5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carbonitrile

C24H23N3O2S — CID 2862266

IUPAC5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCC(=O)c2ccc(C)c(C)c2)=C(C#N)C1c1cccnc1
InChIInChI=1S/C24H23N3O2S/c1-14-7-8-18(10-15(14)2)21(29)13-30-24-20(11-25)23(19-6-5-9-26-12-19)22(17(4)28)16(3)27-24/h5-10,12,23,27H,13H2,1-4H3
InChIKeyHHCKQYFFORVXAJ-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.60
Rot. Bonds6

About 5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carbonitrile

5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carbonitrile (PubChem CID 2862266) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carbonitrile
PubChem CID2862266
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCC(=O)c2ccc(C)c(C)c2)=C(C#N)C1c1cccnc1
InChIInChI=1S/C24H23N3O2S/c1-14-7-8-18(10-15(14)2)21(29)13-30-24-20(11-25)23(19-6-5-9-26-12-19)22(17(4)28)16(3)27-24/h5-10,12,23,27H,13H2,1-4H3
InChIKeyHHCKQYFFORVXAJ-UHFFFAOYSA-N
XLogP4.60
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide
CID 868181
(4S)-5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile
CID 1357877
2-[(5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl)sulfanyl]-N-(1-adamantyl)acetamide
CID 11835951
5-cyano-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxamide
CID 23855967
(4S)-5-acetyl-2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile
CID 1357837
(4R)-5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylphenyl)-1,4-dihydropyridine-3-carbonitrile
CID 1357924
(4R)-5-acetyl-2-[2-(2,5-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile
CID 1357829
(4S)-5-acetyl-4-(4-ethylphenyl)-6-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carbonitrile
CID 1357682
(4S)-5-acetyl-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile
CID 1357827
(4S)-5-acetyl-6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile
CID 1357785
5-acetyl-4-(2-chlorophenyl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile
CID 2841168
(4S)-5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 1357736

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carbonitrile (CID 2862266) is 5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carbonitrile is CC(=O)C1=C(C)NC(SCC(=O)c2ccc(C)c(C)c2)=C(C#N)C1c1cccnc1.
What is the InChIKey of 5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is HHCKQYFFORVXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-14-7-8-18(10-15(14)2)21(29)13-30-24-20(11-25)23(19-6-5-9-26-12-19)22(17(4)28)16(3)27-24/h5-10,12,23,27H,13H2,1-4H3.
What are the key properties of 5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carbonitrile?
5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 417.53 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 2862266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).