2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitroquinoline

C18H14N2O2S — CID 3451243

IUPAC2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitroquinoline
SMILESCSc1ccc(C=Cc2ccc3c([N+](=O)[O-])cccc3n2)cc1
InChIInChI=1S/C18H14N2O2S/c1-23-15-10-6-13(7-11-15)5-8-14-9-12-16-17(19-14)3-2-4-18(16)20(21)22/h2-12H,1H3
InChIKeyDMCCFOGDGOGIIV-UHFFFAOYSA-N
MW322.39 g/mol
LogP5.04
Rot. Bonds4

About 2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitroquinoline

2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitroquinoline (PubChem CID 3451243) has the molecular formula C18H14N2O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is 2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitroquinoline.

Molecular Properties

Compound Name2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitroquinoline
PubChem CID3451243
Molecular FormulaC18H14N2O2S
Molecular Weight322.39 g/mol
Exact Mass322.08
IUPAC Name2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitroquinoline
SMILESCSc1ccc(C=Cc2ccc3c([N+](=O)[O-])cccc3n2)cc1
InChIInChI=1S/C18H14N2O2S/c1-23-15-10-6-13(7-11-15)5-8-14-9-12-16-17(19-14)3-2-4-18(16)20(21)22/h2-12H,1H3
InChIKeyDMCCFOGDGOGIIV-UHFFFAOYSA-N
XLogP5.04
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.39
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitroquinoline 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-nitro-2-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinoline
CID 3671675
2-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-5-nitroquinoline
CID 9447549
2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-5-nitroquinoline
CID 6185582
2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-5-nitroquinoline
CID 5032950
2-iodo-6-methoxy-4-[(E)-2-(5-nitroquinolin-2-yl)ethenyl]phenol
CID 135557857
2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-5-nitroquinoline
CID 9447543
2-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-5-nitroquinoline
CID 9447581
5-nitro-2-[2-(2-phenylmethoxyphenyl)ethenyl]quinoline
CID 3395564
2-[2-[5-(2,3-dichlorophenyl)furan-2-yl]ethenyl]-5-nitroquinoline
CID 3876576
2-[2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]ethenyl]-5-nitroquinoline
CID 5145871
1-methylsulfanyl-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
CID 12652959
2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]quinoline-4-carboxylic acid
CID 6216959

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitroquinoline?
The IUPAC name of 2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitroquinoline (CID 3451243) is 2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitroquinoline.
What is the SMILES notation for 2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitroquinoline?
The canonical SMILES for 2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitroquinoline is CSc1ccc(C=Cc2ccc3c([N+](=O)[O-])cccc3n2)cc1.
What is the InChIKey of 2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitroquinoline?
The InChIKey is DMCCFOGDGOGIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2S/c1-23-15-10-6-13(7-11-15)5-8-14-9-12-16-17(19-14)3-2-4-18(16)20(21)22/h2-12H,1H3.
What are the key properties of 2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitroquinoline?
2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitroquinoline has a molecular weight of 322.39 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitroquinoline is sourced from PubChem (CID 3451243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).