propyl 4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

C21H23NO2S — CID 17237562

About propyl 4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

propyl 4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (PubChem CID 17237562) has the molecular formula C21H23NO2S and a molecular weight of 353.49 g/mol. Its IUPAC name is propyl 4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

Molecular Properties

• Compound Name: propyl 4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
• PubChem CID: 17237562
• Molecular Formula: C21H23NO2S
• Molecular Weight: 353.49 g/mol
• Exact Mass: 353.14
• IUPAC Name: propyl 4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
• SMILES: CCCOC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(C)s1)N2
• InChI: InChI=1S/C21H23NO2S/c1-3-11-24-21(23)14-8-9-18-17(12-14)15-5-4-6-16(15)20(22-18)19-10-7-13(2)25-19/h4-5,7-10,12,15-16,20,22H,3,6,11H2,1-2H3
• InChIKey: OHCWBSBCJPVNAP-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	353.49
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'}

Frequently Asked Questions

What is the IUPAC name of propyl 4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

The IUPAC name of propyl 4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (CID 17237562) is propyl 4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

What is the SMILES notation for propyl 4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

The canonical SMILES for propyl 4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is CCCOC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(C)s1)N2.

What is the InChIKey of propyl 4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

The InChIKey is OHCWBSBCJPVNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2S/c1-3-11-24-21(23)14-8-9-18-17(12-14)15-5-4-6-16(15)20(22-18)19-10-7-13(2)25-19/h4-5,7-10,12,15-16,20,22H,3,6,11H2,1-2H3.

What are the key properties of propyl 4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

propyl 4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate has a molecular weight of 353.49 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is sourced from PubChem (CID 17237562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).