6-methyl-4-(4-methylsulfanylphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C20H20N2O2S — CID 17244361

About 6-methyl-4-(4-methylsulfanylphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

6-methyl-4-(4-methylsulfanylphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17244361) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 6-methyl-4-(4-methylsulfanylphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 6-methyl-4-(4-methylsulfanylphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 17244361
• Molecular Formula: C20H20N2O2S
• Molecular Weight: 352.46 g/mol
• Exact Mass: 352.12
• IUPAC Name: 6-methyl-4-(4-methylsulfanylphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: CSc1ccc(C2Nc3c(C)cc([N+](=O)[O-])cc3C3C=CCC32)cc1
• InChI: InChI=1S/C20H20N2O2S/c1-12-10-14(22(23)24)11-18-16-4-3-5-17(16)20(21-19(12)18)13-6-8-15(25-2)9-7-13/h3-4,6-11,16-17,20-21H,5H2,1-2H3
• InChIKey: YEHHNXRAWIYYJG-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 55.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	352.46
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 6-methyl-4-(4-methylsulfanylphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of 6-methyl-4-(4-methylsulfanylphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17244361) is 6-methyl-4-(4-methylsulfanylphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for 6-methyl-4-(4-methylsulfanylphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for 6-methyl-4-(4-methylsulfanylphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CSc1ccc(C2Nc3c(C)cc([N+](=O)[O-])cc3C3C=CCC32)cc1.

What is the InChIKey of 6-methyl-4-(4-methylsulfanylphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is YEHHNXRAWIYYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-12-10-14(22(23)24)11-18-16-4-3-5-17(16)20(21-19(12)18)13-6-8-15(25-2)9-7-13/h3-4,6-11,16-17,20-21H,5H2,1-2H3.

What are the key properties of 6-methyl-4-(4-methylsulfanylphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

6-methyl-4-(4-methylsulfanylphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 352.46 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-4-(4-methylsulfanylphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17244361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).