6-methyl-4-(3-methylthiophen-2-yl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C18H18N2O2S — CID 17237386

About 6-methyl-4-(3-methylthiophen-2-yl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

6-methyl-4-(3-methylthiophen-2-yl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17237386) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 6-methyl-4-(3-methylthiophen-2-yl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 6-methyl-4-(3-methylthiophen-2-yl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 17237386
• Molecular Formula: C18H18N2O2S
• Molecular Weight: 326.42 g/mol
• Exact Mass: 326.11
• IUPAC Name: 6-methyl-4-(3-methylthiophen-2-yl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: Cc1ccsc1C1Nc2c(C)ccc([N+](=O)[O-])c2C2C=CCC21
• InChI: InChI=1S/C18H18N2O2S/c1-10-6-7-14(20(21)22)15-12-4-3-5-13(12)17(19-16(10)15)18-11(2)8-9-23-18/h3-4,6-9,12-13,17,19H,5H2,1-2H3
• InChIKey: HNCZDTWLCJJAEX-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 55.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	326.42
LogP ≤ 5	5.10
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-(3-methylthiophen-2-yl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of 6-methyl-4-(3-methylthiophen-2-yl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17237386) is 6-methyl-4-(3-methylthiophen-2-yl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for 6-methyl-4-(3-methylthiophen-2-yl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for 6-methyl-4-(3-methylthiophen-2-yl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1ccsc1C1Nc2c(C)ccc([N+](=O)[O-])c2C2C=CCC21.

What is the InChIKey of 6-methyl-4-(3-methylthiophen-2-yl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is HNCZDTWLCJJAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-10-6-7-14(20(21)22)15-12-4-3-5-13(12)17(19-16(10)15)18-11(2)8-9-23-18/h3-4,6-9,12-13,17,19H,5H2,1-2H3.

What are the key properties of 6-methyl-4-(3-methylthiophen-2-yl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

6-methyl-4-(3-methylthiophen-2-yl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 326.42 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-4-(3-methylthiophen-2-yl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17237386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).