2-[4-(4-tert-butylphenyl)-4-oxobutyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

C28H30N2O3S — CID 3238142

IUPAC2-[4-(4-tert-butylphenyl)-4-oxobutyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCC(C)(C)c1ccc(C(=O)CCCSC2=C(C#N)C(c3ccco3)C3=C(CCCC3=O)N2)cc1
InChIInChI=1S/C28H30N2O3S/c1-28(2,3)19-13-11-18(12-14-19)22(31)9-6-16-34-27-20(17-29)25(24-10-5-15-33-24)26-21(30-27)7-4-8-23(26)32/h5,10-15,25,30H,4,6-9,16H2,1-3H3
InChIKeyWWWXSWUZAZYIIZ-UHFFFAOYSA-N
MW474.63 g/mol
LogP6.40
Rot. Bonds7

About 2-[4-(4-tert-butylphenyl)-4-oxobutyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

2-[4-(4-tert-butylphenyl)-4-oxobutyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 3238142) has the molecular formula C28H30N2O3S and a molecular weight of 474.63 g/mol. Its IUPAC name is 2-[4-(4-tert-butylphenyl)-4-oxobutyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(4-tert-butylphenyl)-4-oxobutyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
PubChem CID3238142
Molecular FormulaC28H30N2O3S
Molecular Weight474.63 g/mol
Exact Mass474.20
IUPAC Name2-[4-(4-tert-butylphenyl)-4-oxobutyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCC(C)(C)c1ccc(C(=O)CCCSC2=C(C#N)C(c3ccco3)C3=C(CCCC3=O)N2)cc1
InChIInChI=1S/C28H30N2O3S/c1-28(2,3)19-13-11-18(12-14-19)22(31)9-6-16-34-27-20(17-29)25(24-10-5-15-33-24)26-21(30-27)7-4-8-23(26)32/h5,10-15,25,30H,4,6-9,16H2,1-3H3
InChIKeyWWWXSWUZAZYIIZ-UHFFFAOYSA-N
XLogP6.40
TPSA83.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-(4-tert-butylphenyl)-4-oxobutyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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-{[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
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
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
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
CID 4779845
CID 4779845
Ethyl 5-cyano-4-(2-furyl)-6-(methylthio)-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 3236359

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-tert-butylphenyl)-4-oxobutyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of 2-[4-(4-tert-butylphenyl)-4-oxobutyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 3238142) is 2-[4-(4-tert-butylphenyl)-4-oxobutyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-[4-(4-tert-butylphenyl)-4-oxobutyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for 2-[4-(4-tert-butylphenyl)-4-oxobutyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is CC(C)(C)c1ccc(C(=O)CCCSC2=C(C#N)C(c3ccco3)C3=C(CCCC3=O)N2)cc1.
What is the InChIKey of 2-[4-(4-tert-butylphenyl)-4-oxobutyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The InChIKey is WWWXSWUZAZYIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3S/c1-28(2,3)19-13-11-18(12-14-19)22(31)9-6-16-34-27-20(17-29)25(24-10-5-15-33-24)26-21(30-27)7-4-8-23(26)32/h5,10-15,25,30H,4,6-9,16H2,1-3H3.
What are the key properties of 2-[4-(4-tert-butylphenyl)-4-oxobutyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
2-[4-(4-tert-butylphenyl)-4-oxobutyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 474.63 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-tert-butylphenyl)-4-oxobutyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 3238142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).