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

C21H18N2O3S — CID 2862222

IUPAC5-acetyl-4-(furan-2-yl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCC(=O)c2ccccc2)=C(C#N)C1c1ccco1
InChIInChI=1S/C21H18N2O3S/c1-13-19(14(2)24)20(18-9-6-10-26-18)16(11-22)21(23-13)27-12-17(25)15-7-4-3-5-8-15/h3-10,20,23H,12H2,1-2H3
InChIKeyVHARATGHRIWOTN-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.18
Rot. Bonds6

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

5-acetyl-4-(furan-2-yl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile (PubChem CID 2862222) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 5-acetyl-4-(furan-2-yl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-4-(furan-2-yl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile
PubChem CID2862222
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name5-acetyl-4-(furan-2-yl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCC(=O)c2ccccc2)=C(C#N)C1c1ccco1
InChIInChI=1S/C21H18N2O3S/c1-13-19(14(2)24)20(18-9-6-10-26-18)16(11-22)21(23-13)27-12-17(25)15-7-4-3-5-8-15/h3-10,20,23H,12H2,1-2H3
InChIKeyVHARATGHRIWOTN-UHFFFAOYSA-N
XLogP4.18
TPSA83.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-4-(furan-2-yl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-4-(furan-2-yl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile (CID 2862222) is 5-acetyl-4-(furan-2-yl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-4-(furan-2-yl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-4-(furan-2-yl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile is CC(=O)C1=C(C)NC(SCC(=O)c2ccccc2)=C(C#N)C1c1ccco1.
What is the InChIKey of 5-acetyl-4-(furan-2-yl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is VHARATGHRIWOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-13-19(14(2)24)20(18-9-6-10-26-18)16(11-22)21(23-13)27-12-17(25)15-7-4-3-5-8-15/h3-10,20,23H,12H2,1-2H3.
What are the key properties of 5-acetyl-4-(furan-2-yl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile?
5-acetyl-4-(furan-2-yl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 378.45 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-(furan-2-yl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 2862222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).