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

C22H18N2OS2 — CID 1068796

IUPAC2-phenacylsulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(SCC(=O)c2ccccc2)nc2c(c1-c1cccs1)CCCC2
InChIInChI=1S/C22H18N2OS2/c23-13-17-21(20-11-6-12-26-20)16-9-4-5-10-18(16)24-22(17)27-14-19(25)15-7-2-1-3-8-15/h1-3,6-8,11-12H,4-5,9-10,14H2
InChIKeyPUJBNCYXAFJSCI-UHFFFAOYSA-N
MW390.53 g/mol
LogP5.54
Rot. Bonds5

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

2-phenacylsulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 1068796) has the molecular formula C22H18N2OS2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-phenacylsulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-phenacylsulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID1068796
Molecular FormulaC22H18N2OS2
Molecular Weight390.53 g/mol
Exact Mass390.09
IUPAC Name2-phenacylsulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(SCC(=O)c2ccccc2)nc2c(c1-c1cccs1)CCCC2
InChIInChI=1S/C22H18N2OS2/c23-13-17-21(20-11-6-12-26-20)16-9-4-5-10-18(16)24-22(17)27-14-19(25)15-7-2-1-3-8-15/h1-3,6-8,11-12H,4-5,9-10,14H2
InChIKeyPUJBNCYXAFJSCI-UHFFFAOYSA-N
XLogP5.54
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-phenacylsulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

6-Cyclopropyl-4-(4-fluorophenyl)-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile
CID 2308471
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
2-[(3-Cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)thio]-2-phenylacetic acid
CID 3848238
2-((4-Methyl-2-quinolinyl)thio)-1-phenylethanone
CID 264064
2-{[2-(4-Methylphenyl)-2-oxoethyl]sulfanyl}-6-phenylpyridine-3-carbonitrile
CID 690226
2-[(4-Methyl-2-quinolinyl)thio]-1-(2-thienyl)ethanone
CID 975240
5-Ethyl-4,6-dimethyl-2-{[2-oxo-2-(2-thienyl)ethyl]thio}nicotinonitrile
CID 2306393
6-Cyclopropyl-4-(2-fluorophenyl)-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile
CID 2307119
4,6-Dimethyl-2-[(2-oxo-2-phenylethyl)sulfanyl]pyridine-3-carbonitrile
CID 570011
4,6-Dimethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile
CID 685878

Frequently Asked Questions

What is the IUPAC name of 2-phenacylsulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-phenacylsulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 1068796) is 2-phenacylsulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-phenacylsulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-phenacylsulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1c(SCC(=O)c2ccccc2)nc2c(c1-c1cccs1)CCCC2.
What is the InChIKey of 2-phenacylsulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is PUJBNCYXAFJSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2OS2/c23-13-17-21(20-11-6-12-26-20)16-9-4-5-10-18(16)24-22(17)27-14-19(25)15-7-2-1-3-8-15/h1-3,6-8,11-12H,4-5,9-10,14H2.
What are the key properties of 2-phenacylsulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-phenacylsulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 390.53 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenacylsulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 1068796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).