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

C22H17BrN2O3S — CID 661494

IUPAC2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESN#CC1=C(SCC(=O)c2ccc(Br)cc2)NC2=C(C(=O)CCC2)C1c1ccco1
InChIInChI=1S/C22H17BrN2O3S/c23-14-8-6-13(7-9-14)18(27)12-29-22-15(11-24)20(19-5-2-10-28-19)21-16(25-22)3-1-4-17(21)26/h2,5-10,20,25H,1,3-4,12H2
InChIKeyIVQYMRAIZWGNPQ-UHFFFAOYSA-N
MW469.36 g/mol
LogP5.09
Rot. Bonds5

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

2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 661494) has the molecular formula C22H17BrN2O3S and a molecular weight of 469.36 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
PubChem CID661494
Molecular FormulaC22H17BrN2O3S
Molecular Weight469.36 g/mol
Exact Mass468.01
IUPAC Name2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESN#CC1=C(SCC(=O)c2ccc(Br)cc2)NC2=C(C(=O)CCC2)C1c1ccco1
InChIInChI=1S/C22H17BrN2O3S/c23-14-8-6-13(7-9-14)18(27)12-29-22-15(11-24)20(19-5-2-10-28-19)21-16(25-22)3-1-4-17(21)26/h2,5-10,20,25H,1,3-4,12H2
InChIKeyIVQYMRAIZWGNPQ-UHFFFAOYSA-N
XLogP5.09
TPSA83.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.36
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-{[2-(4-Chlorophenyl)-2-oxoethyl]sulfanyl}-4-(furan-2-yl)-5-hydroxy-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 661452
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
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
6-benzylsulfanyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 2841196
Cambridge id 5691170
CID 2862216
Cambridge id 5691176
CID 2862220
5-Acetyl-4-(furan-2-yl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile
CID 2862222
2-[[4-[4-(1,1-Dimethylethyl)phenyl]-4-oxobutyl]thio]-4-(2-furanyl)-4,6,7,8-tetrahydro-5-hydroxy-3-quinolinecarbonitrile
CID 3238142
Cambridge id 5691166
CID 2862212

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 661494) is 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is N#CC1=C(SCC(=O)c2ccc(Br)cc2)NC2=C(C(=O)CCC2)C1c1ccco1.
What is the InChIKey of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The InChIKey is IVQYMRAIZWGNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O3S/c23-14-8-6-13(7-9-14)18(27)12-29-22-15(11-24)20(19-5-2-10-28-19)21-16(25-22)3-1-4-17(21)26/h2,5-10,20,25H,1,3-4,12H2.
What are the key properties of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 469.36 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 661494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).