3-[8-[(4-methylphenyl)sulfanylamino]quinolin-6-yl]oxybenzonitrile

C23H17N3OS — CID 145018951

IUPAC3-[8-[(4-methylphenyl)sulfanylamino]quinolin-6-yl]oxybenzonitrile
SMILESCc1ccc(SNc2cc(Oc3cccc(C#N)c3)cc3cccnc23)cc1
InChIInChI=1S/C23H17N3OS/c1-16-7-9-21(10-8-16)28-26-22-14-20(13-18-5-3-11-25-23(18)22)27-19-6-2-4-17(12-19)15-24/h2-14,26H,1H3
InChIKeyYYQJAYKHFJOAPY-UHFFFAOYSA-N
MW383.48 g/mol
LogP6.33
Rot. Bonds5

About 3-[8-[(4-methylphenyl)sulfanylamino]quinolin-6-yl]oxybenzonitrile

3-[8-[(4-methylphenyl)sulfanylamino]quinolin-6-yl]oxybenzonitrile (PubChem CID 145018951) has the molecular formula C23H17N3OS and a molecular weight of 383.48 g/mol. Its IUPAC name is 3-[8-[(4-methylphenyl)sulfanylamino]quinolin-6-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-[8-[(4-methylphenyl)sulfanylamino]quinolin-6-yl]oxybenzonitrile
PubChem CID145018951
Molecular FormulaC23H17N3OS
Molecular Weight383.48 g/mol
Exact Mass383.11
IUPAC Name3-[8-[(4-methylphenyl)sulfanylamino]quinolin-6-yl]oxybenzonitrile
SMILESCc1ccc(SNc2cc(Oc3cccc(C#N)c3)cc3cccnc23)cc1
InChIInChI=1S/C23H17N3OS/c1-16-7-9-21(10-8-16)28-26-22-14-20(13-18-5-3-11-25-23(18)22)27-19-6-2-4-17(12-19)15-24/h2-14,26H,1H3
InChIKeyYYQJAYKHFJOAPY-UHFFFAOYSA-N
XLogP6.33
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.48
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[8-[(4-methylphenyl)sulfanylamino]quinolin-6-yl]oxybenzonitrile 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

5-(3-cyanophenoxy)-N-(6-methylquinolin-8-yl)pentanamide
CID 75396943
3-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685151
N-[6-(3,5-difluorophenoxy)quinolin-8-yl]-4-methylbenzenesulfonamide
CID 118873481
3-[(3-hydroxy-2-pyridinyl)oxy]benzonitrile
CID 23506220
2-(3-cyanophenoxy)pyridine-3-carbonitrile
CID 24692068
3-[[3-[(1R)-1-hydroxyethyl]-2-pyridinyl]oxy]benzonitrile
CID 114056377
5-bromo-N-(4-methylphenyl)sulfanylquinolin-8-amine
CID 145018929
N-phenylsulfanylquinolin-8-amine
CID 123285595
3-(4-hydrazinyl-3-methylphenoxy)benzonitrile
CID 118138183
3-(3-ethoxyphenoxy)benzonitrile
CID 66843791
N-(3-cyanophenyl)-2-(quinolin-8-ylamino)acetamide
CID 109010987
3-(5-amino-7-fluoroquinolin-8-yl)oxybenzonitrile
CID 83165691

Frequently Asked Questions

What is the IUPAC name of 3-[8-[(4-methylphenyl)sulfanylamino]quinolin-6-yl]oxybenzonitrile?
The IUPAC name of 3-[8-[(4-methylphenyl)sulfanylamino]quinolin-6-yl]oxybenzonitrile (CID 145018951) is 3-[8-[(4-methylphenyl)sulfanylamino]quinolin-6-yl]oxybenzonitrile.
What is the SMILES notation for 3-[8-[(4-methylphenyl)sulfanylamino]quinolin-6-yl]oxybenzonitrile?
The canonical SMILES for 3-[8-[(4-methylphenyl)sulfanylamino]quinolin-6-yl]oxybenzonitrile is Cc1ccc(SNc2cc(Oc3cccc(C#N)c3)cc3cccnc23)cc1.
What is the InChIKey of 3-[8-[(4-methylphenyl)sulfanylamino]quinolin-6-yl]oxybenzonitrile?
The InChIKey is YYQJAYKHFJOAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3OS/c1-16-7-9-21(10-8-16)28-26-22-14-20(13-18-5-3-11-25-23(18)22)27-19-6-2-4-17(12-19)15-24/h2-14,26H,1H3.
What are the key properties of 3-[8-[(4-methylphenyl)sulfanylamino]quinolin-6-yl]oxybenzonitrile?
3-[8-[(4-methylphenyl)sulfanylamino]quinolin-6-yl]oxybenzonitrile has a molecular weight of 383.48 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[(4-methylphenyl)sulfanylamino]quinolin-6-yl]oxybenzonitrile is sourced from PubChem (CID 145018951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).