2-[3-(4-cyanophenoxy)propylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C20H19N3OS — CID 112830284

IUPAC2-[3-(4-cyanophenoxy)propylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1ccc(OCCCSc2nc3c(cc2C#N)CCCC3)cc1
InChIInChI=1S/C20H19N3OS/c21-13-15-6-8-18(9-7-15)24-10-3-11-25-20-17(14-22)12-16-4-1-2-5-19(16)23-20/h6-9,12H,1-5,10-11H2
InChIKeyDTEGLWRETAXVNE-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.26
Rot. Bonds6

About 2-[3-(4-cyanophenoxy)propylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[3-(4-cyanophenoxy)propylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 112830284) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-[3-(4-cyanophenoxy)propylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[3-(4-cyanophenoxy)propylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID112830284
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name2-[3-(4-cyanophenoxy)propylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1ccc(OCCCSc2nc3c(cc2C#N)CCCC3)cc1
InChIInChI=1S/C20H19N3OS/c21-13-15-6-8-18(9-7-15)24-10-3-11-25-20-17(14-22)12-16-4-1-2-5-19(16)23-20/h6-9,12H,1-5,10-11H2
InChIKeyDTEGLWRETAXVNE-UHFFFAOYSA-N
XLogP4.26
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-(4-cyanophenoxy)propylsulfanyl]-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

methyl 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate
CID 54940521
3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 21233660
2-(butylsulfanylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3313460
2-(4-methoxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 60707160
2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 23916917
2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 4592760
2-(pyridin-4-ylmethylsulfanyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 845538
N-(3-butoxyphenyl)-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetamide
CID 3949170
2-(2-oxopropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2885672
2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetic acid
CID 845582
2-(2,3-dihydroxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 112722589
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 78831004

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-cyanophenoxy)propylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[3-(4-cyanophenoxy)propylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 112830284) is 2-[3-(4-cyanophenoxy)propylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[3-(4-cyanophenoxy)propylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[3-(4-cyanophenoxy)propylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1ccc(OCCCSc2nc3c(cc2C#N)CCCC3)cc1.
What is the InChIKey of 2-[3-(4-cyanophenoxy)propylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is DTEGLWRETAXVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c21-13-15-6-8-18(9-7-15)24-10-3-11-25-20-17(14-22)12-16-4-1-2-5-19(16)23-20/h6-9,12H,1-5,10-11H2.
What are the key properties of 2-[3-(4-cyanophenoxy)propylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[3-(4-cyanophenoxy)propylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 349.46 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-cyanophenoxy)propylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 112830284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).