4-(furan-2-yl)-7,7-dimethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile

C25H24N2O3S — CID 2951764

IUPAC4-(furan-2-yl)-7,7-dimethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ccc(C(=O)CSC2=C(C#N)C(c3ccco3)C3=C(CC(C)(C)CC3=O)N2)cc1
InChIInChI=1S/C25H24N2O3S/c1-15-6-8-16(9-7-15)20(29)14-31-24-17(13-26)22(21-5-4-10-30-21)23-18(27-24)11-25(2,3)12-19(23)28/h4-10,22,27H,11-12,14H2,1-3H3
InChIKeyCEFWDGAPCNEKBB-UHFFFAOYSA-N
MW432.55 g/mol
LogP5.27
Rot. Bonds5

About 4-(furan-2-yl)-7,7-dimethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile

4-(furan-2-yl)-7,7-dimethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 2951764) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is 4-(furan-2-yl)-7,7-dimethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(furan-2-yl)-7,7-dimethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
PubChem CID2951764
Molecular FormulaC25H24N2O3S
Molecular Weight432.55 g/mol
Exact Mass432.15
IUPAC Name4-(furan-2-yl)-7,7-dimethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ccc(C(=O)CSC2=C(C#N)C(c3ccco3)C3=C(CC(C)(C)CC3=O)N2)cc1
InChIInChI=1S/C25H24N2O3S/c1-15-6-8-16(9-7-15)20(29)14-31-24-17(13-26)22(21-5-4-10-30-21)23-18(27-24)11-25(2,3)12-19(23)28/h4-10,22,27H,11-12,14H2,1-3H3
InChIKeyCEFWDGAPCNEKBB-UHFFFAOYSA-N
XLogP5.27
TPSA83.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(furan-2-yl)-7,7-dimethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Launch Full Analysis

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
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-{[2-(4-Bromophenyl)-2-oxoethyl]sulfanyl}-4-(furan-2-yl)-5-hydroxy-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 661494
2-{[3-cyano-4-(furan-2-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl]sulfanyl}-N-(4-methylphenyl)acetamide
CID 661618
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
N-(4-butylphenyl)-2-{[3-cyano-4-(furan-2-yl)-5-hydroxy-4,6,7,8-tetrahydroquinolin-2-yl]sulfanyl}acetamide
CID 661727
5-Acetyl-2-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-4-(furan-2-YL)-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 2862219
2-{[3-cyano-4-(2-furyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-2-quinolinyl]thio}-N-phenylacetamide
CID 2951576

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-7,7-dimethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 4-(furan-2-yl)-7,7-dimethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile (CID 2951764) is 4-(furan-2-yl)-7,7-dimethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 4-(furan-2-yl)-7,7-dimethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 4-(furan-2-yl)-7,7-dimethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile is Cc1ccc(C(=O)CSC2=C(C#N)C(c3ccco3)C3=C(CC(C)(C)CC3=O)N2)cc1.
What is the InChIKey of 4-(furan-2-yl)-7,7-dimethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is CEFWDGAPCNEKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3S/c1-15-6-8-16(9-7-15)20(29)14-31-24-17(13-26)22(21-5-4-10-30-21)23-18(27-24)11-25(2,3)12-19(23)28/h4-10,22,27H,11-12,14H2,1-3H3.
What are the key properties of 4-(furan-2-yl)-7,7-dimethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
4-(furan-2-yl)-7,7-dimethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 432.55 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-7,7-dimethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 2951764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).