8-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]sulfanylquinoline

C₂₀H₂₀N₄O₂S — CID 171977947

About 8-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]sulfanylquinoline

8-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]sulfanylquinoline (PubChem CID 171977947) has the molecular formula C₂₀H₂₀N₄O₂S and a molecular weight of 380.47 g/mol. Its IUPAC name is 8-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]sulfanylquinoline.

Molecular Properties

• Compound Name: 8-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]sulfanylquinoline
• PubChem CID: 171977947
• Molecular Formula: C₂₀H₂₀N₄O₂S
• Molecular Weight: 380.47 g/mol
• Exact Mass: 380.13
• IUPAC Name: 8-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]sulfanylquinoline
• SMILES: CN1CCN(c2ccc([N+](=O)[O-])cc2Sc2cccc3cccnc23)CC1
• InChI: InChI=1S/C20H20N4O2S/c1-22-10-12-23(13-11-22)17-8-7-16(24(25)26)14-19(17)27-18-6-2-4-15-5-3-9-21-20(15)18/h2-9,14H,10-13H2,1H3
• InChIKey: SZNGIAPCYLIJSB-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 62.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.47
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]sulfanylquinoline?

The IUPAC name of 8-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]sulfanylquinoline (CID 171977947) is 8-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]sulfanylquinoline.

What is the SMILES notation for 8-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]sulfanylquinoline?

The canonical SMILES for 8-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]sulfanylquinoline is CN1CCN(c2ccc([N+](=O)[O-])cc2Sc2cccc3cccnc23)CC1.

What is the InChIKey of 8-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]sulfanylquinoline?

The InChIKey is SZNGIAPCYLIJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-22-10-12-23(13-11-22)17-8-7-16(24(25)26)14-19(17)27-18-6-2-4-15-5-3-9-21-20(15)18/h2-9,14H,10-13H2,1H3.

What are the key properties of 8-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]sulfanylquinoline?

8-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]sulfanylquinoline has a molecular weight of 380.47 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]sulfanylquinoline is sourced from PubChem (CID 171977947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171977947 — identifiers, structure, computed properties (public domain)

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