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

C23H20N2O3S — CID 661658

IUPAC4-(furan-2-yl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCc1ccc(C(=O)CSC2=C(C#N)C(c3ccco3)C3=C(CCCC3=O)N2)cc1
InChIInChI=1S/C23H20N2O3S/c1-14-7-9-15(10-8-14)19(27)13-29-23-16(12-24)21(20-6-3-11-28-20)22-17(25-23)4-2-5-18(22)26/h3,6-11,21,25H,2,4-5,13H2,1H3
InChIKeyJJWKFMVUIJEGSH-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.63
Rot. Bonds5

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

4-(furan-2-yl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 661658) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is 4-(furan-2-yl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(furan-2-yl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
PubChem CID661658
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC Name4-(furan-2-yl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCc1ccc(C(=O)CSC2=C(C#N)C(c3ccco3)C3=C(CCCC3=O)N2)cc1
InChIInChI=1S/C23H20N2O3S/c1-14-7-9-15(10-8-14)19(27)13-29-23-16(12-24)21(20-6-3-11-28-20)22-17(25-23)4-2-5-18(22)26/h3,6-11,21,25H,2,4-5,13H2,1H3
InChIKeyJJWKFMVUIJEGSH-UHFFFAOYSA-N
XLogP4.63
TPSA83.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

Cambridge id 5691179
CID 2862223
N-(4-acetylphenyl)-2-{[3-cyano-4-(furan-2-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl]sulfanyl}acetamide
CID 659988
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
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)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of 4-(furan-2-yl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 661658) is 4-(furan-2-yl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 4-(furan-2-yl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for 4-(furan-2-yl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is Cc1ccc(C(=O)CSC2=C(C#N)C(c3ccco3)C3=C(CCCC3=O)N2)cc1.
What is the InChIKey of 4-(furan-2-yl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The InChIKey is JJWKFMVUIJEGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S/c1-14-7-9-15(10-8-14)19(27)13-29-23-16(12-24)21(20-6-3-11-28-20)22-17(25-23)4-2-5-18(22)26/h3,6-11,21,25H,2,4-5,13H2,1H3.
What are the key properties of 4-(furan-2-yl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
4-(furan-2-yl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 404.49 g/mol, XLogP of 4.63, 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)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 661658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).