2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C16H18N2OS — CID 3341805

IUPAC2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1SC1CCCCC1=O)CCCC2
InChIInChI=1S/C16H18N2OS/c17-10-12-9-11-5-1-2-6-13(11)18-16(12)20-15-8-4-3-7-14(15)19/h9,15H,1-8H2
InChIKeyLFJCMPZRCNFRDR-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.44
Rot. Bonds2

About 2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 3341805) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID3341805
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1SC1CCCCC1=O)CCCC2
InChIInChI=1S/C16H18N2OS/c17-10-12-9-11-5-1-2-6-13(11)18-16(12)20-15-8-4-3-7-14(15)19/h9,15H,1-8H2
InChIKeyLFJCMPZRCNFRDR-UHFFFAOYSA-N
XLogP3.44
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydroquinoline-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

2-[[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 7439440
2-(2-methyloxolan-3-yl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 107749225
2-(3-methylcyclohexyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 63538767
2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 11840046
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 1128949
2-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 1230338
2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 3137800
2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 1230310
2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetic acid
CID 845582
2-(2-oxopropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2885672
2-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 41210544
2-[cyclopentyl(methyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 54940936

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 3341805) is 2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1cc2c(nc1SC1CCCCC1=O)CCCC2.
What is the InChIKey of 2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is LFJCMPZRCNFRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c17-10-12-9-11-5-1-2-6-13(11)18-16(12)20-15-8-4-3-7-14(15)19/h9,15H,1-8H2.
What are the key properties of 2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 286.40 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 3341805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).