2-phenacylsulfanyl-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C24H20N2OS — CID 1402129

IUPAC2-phenacylsulfanyl-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(SCC(=O)c2ccccc2)nc2c(c1-c1ccccc1)CCCC2
InChIInChI=1S/C24H20N2OS/c25-15-20-23(18-11-5-2-6-12-18)19-13-7-8-14-21(19)26-24(20)28-16-22(27)17-9-3-1-4-10-17/h1-6,9-12H,7-8,13-14,16H2
InChIKeyIIDHOSFJVMJIHP-UHFFFAOYSA-N
MW384.50 g/mol
LogP5.47
Rot. Bonds5

About 2-phenacylsulfanyl-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-phenacylsulfanyl-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 1402129) has the molecular formula C24H20N2OS and a molecular weight of 384.50 g/mol. Its IUPAC name is 2-phenacylsulfanyl-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-phenacylsulfanyl-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID1402129
Molecular FormulaC24H20N2OS
Molecular Weight384.50 g/mol
Exact Mass384.13
IUPAC Name2-phenacylsulfanyl-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(SCC(=O)c2ccccc2)nc2c(c1-c1ccccc1)CCCC2
InChIInChI=1S/C24H20N2OS/c25-15-20-23(18-11-5-2-6-12-18)19-13-7-8-14-21(19)26-24(20)28-16-22(27)17-9-3-1-4-10-17/h1-6,9-12H,7-8,13-14,16H2
InChIKeyIIDHOSFJVMJIHP-UHFFFAOYSA-N
XLogP5.47
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.50
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7,7-Dimethyl-2-methylsulfanyl-5-oxo-5,6,7,8-tetrahydro-quinoline-3-carbonitrile
CID 3137550
5-Acetyl-2-{[(4-fluorophenyl)methyl]sulfanyl}-6-methylpyridine-3-carbonitrile
CID 683835
2-(Benzylsulfanyl)-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1893077
Ethanone, 1-phenyl-2-(2-quinolinylthio)-
CID 264065
2-(Benzylsulfanyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 720466
6-Methyl-2-((2-oxo-2-phenylethyl)sulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 569520
2-((4-Methyl-2-quinolinyl)thio)-1-phenylethanone
CID 264064
2-(6-Phenanthridinylthio)-1-phenylethanone
CID 264067
2-{[2-(4-Methylphenyl)-2-oxoethyl]sulfanyl}-6-phenylpyridine-3-carbonitrile
CID 690226
5-Acetyl-2-(2-cyano-benzylsulfanyl)-6-methyl-nicotinonitrile
CID 792263
Methyl [(3-cyano-5-oxo-5,6,7,8-tetrahydro-2-quinolinyl)thio]acetate
CID 2941982
6-(4-Chlorophenyl)-2-{[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl}nicotinonitrile
CID 4460950

Frequently Asked Questions

What is the IUPAC name of 2-phenacylsulfanyl-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-phenacylsulfanyl-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 1402129) is 2-phenacylsulfanyl-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-phenacylsulfanyl-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-phenacylsulfanyl-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1c(SCC(=O)c2ccccc2)nc2c(c1-c1ccccc1)CCCC2.
What is the InChIKey of 2-phenacylsulfanyl-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is IIDHOSFJVMJIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2OS/c25-15-20-23(18-11-5-2-6-12-18)19-13-7-8-14-21(19)26-24(20)28-16-22(27)17-9-3-1-4-10-17/h1-6,9-12H,7-8,13-14,16H2.
What are the key properties of 2-phenacylsulfanyl-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-phenacylsulfanyl-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 384.50 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenacylsulfanyl-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 1402129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).