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

C21H17FN2O3S — CID 2862219

IUPAC5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCC(=O)c2ccc(F)cc2)=C(C#N)C1c1ccco1
InChIInChI=1S/C21H17FN2O3S/c1-12-19(13(2)25)20(18-4-3-9-27-18)16(10-23)21(24-12)28-11-17(26)14-5-7-15(22)8-6-14/h3-9,20,24H,11H2,1-2H3
InChIKeyVTMCMJHJQNPXPI-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.32
Rot. Bonds6

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

5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile (PubChem CID 2862219) has the molecular formula C21H17FN2O3S and a molecular weight of 396.44 g/mol. Its IUPAC name is 5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
PubChem CID2862219
Molecular FormulaC21H17FN2O3S
Molecular Weight396.44 g/mol
Exact Mass396.09
IUPAC Name5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCC(=O)c2ccc(F)cc2)=C(C#N)C1c1ccco1
InChIInChI=1S/C21H17FN2O3S/c1-12-19(13(2)25)20(18-4-3-9-27-18)16(10-23)21(24-12)28-11-17(26)14-5-7-15(22)8-6-14/h3-9,20,24H,11H2,1-2H3
InChIKeyVTMCMJHJQNPXPI-UHFFFAOYSA-N
XLogP4.32
TPSA83.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-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
4-(2-Furyl)-7,7-dimethyl-2-{[2-(4-methylphenyl)-2-oxoethyl]thio}-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 2951764

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile (CID 2862219) is 5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile is CC(=O)C1=C(C)NC(SCC(=O)c2ccc(F)cc2)=C(C#N)C1c1ccco1.
What is the InChIKey of 5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is VTMCMJHJQNPXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3S/c1-12-19(13(2)25)20(18-4-3-9-27-18)16(10-23)21(24-12)28-11-17(26)14-5-7-15(22)8-6-14/h3-9,20,24H,11H2,1-2H3.
What are the key properties of 5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile?
5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 396.44 g/mol, XLogP of 4.32, 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-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 2862219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).