5-acetyl-2-[(4-cyanophenyl)methylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile

C21H17N3O2S — CID 4779845

IUPAC5-acetyl-2-[(4-cyanophenyl)methylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCc2ccc(C#N)cc2)=C(C#N)C1c1ccco1
InChIInChI=1S/C21H17N3O2S/c1-13-19(14(2)25)20(18-4-3-9-26-18)17(11-23)21(24-13)27-12-16-7-5-15(10-22)6-8-16/h3-9,20,24H,12H2,1-2H3
InChIKeyYVZWAUFVHUROOV-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.37
Rot. Bonds5

About 5-acetyl-2-[(4-cyanophenyl)methylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile

5-acetyl-2-[(4-cyanophenyl)methylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile (PubChem CID 4779845) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is 5-acetyl-2-[(4-cyanophenyl)methylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-2-[(4-cyanophenyl)methylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
PubChem CID4779845
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC Name5-acetyl-2-[(4-cyanophenyl)methylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCc2ccc(C#N)cc2)=C(C#N)C1c1ccco1
InChIInChI=1S/C21H17N3O2S/c1-13-19(14(2)25)20(18-4-3-9-26-18)17(11-23)21(24-13)27-12-16-7-5-15(10-22)6-8-16/h3-9,20,24H,12H2,1-2H3
InChIKeyYVZWAUFVHUROOV-UHFFFAOYSA-N
XLogP4.37
TPSA89.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-acetyl-2-[(4-cyanophenyl)methylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile with MolForge

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Related Compounds

Cambridge id 5691179
CID 2862223
6-benzylsulfanyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 2855537
Benzyl {[3-cyano-4-(5-methylfuran-2-yl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
CID 3128172
Cambridge id 5691168
CID 2862214
2-(Hexylthio)-4-(5-methylfuran-2-yl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
CID 654104
2-{[2-(4-Chlorophenyl)-2-oxoethyl]sulfanyl}-4-(furan-2-yl)-5-hydroxy-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 661452
2-Methoxyethyl 6-{[2-(tert-butylamino)-2-oxoethyl]sulfanyl}-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 661453
2-{[2-(4-Bromophenyl)-2-oxoethyl]sulfanyl}-4-(furan-2-yl)-5-hydroxy-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 661494
4-(Furan-2-yl)-5-oxo-2-((2-oxo-2-phenylethyl)thio)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 661645
4-(Furan-2-yl)-2-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 661658
Cambridge id 5691167
CID 2862213
5-Acetyl-2-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-4-(furan-2-YL)-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 2862219

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[(4-cyanophenyl)methylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-2-[(4-cyanophenyl)methylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile (CID 4779845) is 5-acetyl-2-[(4-cyanophenyl)methylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-2-[(4-cyanophenyl)methylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-2-[(4-cyanophenyl)methylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile is CC(=O)C1=C(C)NC(SCc2ccc(C#N)cc2)=C(C#N)C1c1ccco1.
What is the InChIKey of 5-acetyl-2-[(4-cyanophenyl)methylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is YVZWAUFVHUROOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S/c1-13-19(14(2)25)20(18-4-3-9-26-18)17(11-23)21(24-13)27-12-16-7-5-15(10-22)6-8-16/h3-9,20,24H,12H2,1-2H3.
What are the key properties of 5-acetyl-2-[(4-cyanophenyl)methylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile?
5-acetyl-2-[(4-cyanophenyl)methylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 375.45 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[(4-cyanophenyl)methylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 4779845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).