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

C23H22N2O3S — CID 2862212

IUPAC5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCC(=O)c2ccc(C)c(C)c2)=C(C#N)C1c1ccco1
InChIInChI=1S/C23H22N2O3S/c1-13-7-8-17(10-14(13)2)19(27)12-29-23-18(11-24)22(20-6-5-9-28-20)21(16(4)26)15(3)25-23/h5-10,22,25H,12H2,1-4H3
InChIKeyCLHBFMBKXQGXAF-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.80
Rot. Bonds6

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

5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile (PubChem CID 2862212) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
PubChem CID2862212
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCC(=O)c2ccc(C)c(C)c2)=C(C#N)C1c1ccco1
InChIInChI=1S/C23H22N2O3S/c1-13-7-8-17(10-14(13)2)19(27)12-29-23-18(11-24)22(20-6-5-9-28-20)21(16(4)26)15(3)25-23/h5-10,22,25H,12H2,1-4H3
InChIKeyCLHBFMBKXQGXAF-UHFFFAOYSA-N
XLogP4.80
TPSA83.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile (CID 2862212) is 5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile is CC(=O)C1=C(C)NC(SCC(=O)c2ccc(C)c(C)c2)=C(C#N)C1c1ccco1.
What is the InChIKey of 5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is CLHBFMBKXQGXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-13-7-8-17(10-14(13)2)19(27)12-29-23-18(11-24)22(20-6-5-9-28-20)21(16(4)26)15(3)25-23/h5-10,22,25H,12H2,1-4H3.
What are the key properties of 5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile?
5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 406.51 g/mol, XLogP of 4.80, 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-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 2862212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).