methyl 1-chloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate

C26H22ClFN2O4S — CID 3122743

About methyl 1-chloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate

methyl 1-chloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate (PubChem CID 3122743) has the molecular formula C26H22ClFN2O4S and a molecular weight of 512.99 g/mol. Its IUPAC name is methyl 1-chloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate.

Molecular Properties

• Compound Name: methyl 1-chloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate
• PubChem CID: 3122743
• Molecular Formula: C26H22ClFN2O4S
• Molecular Weight: 512.99 g/mol
• Exact Mass: 512.10
• IUPAC Name: methyl 1-chloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)C1C(Cl)C(Sc3ccccc3[N+](=O)[O-])CC1C(c1ccc(F)cc1)N2
• InChI: InChI=1S/C26H22ClFN2O4S/c1-34-26(31)15-8-11-19-17(12-15)23-18(25(29-19)14-6-9-16(28)10-7-14)13-22(24(23)27)35-21-5-3-2-4-20(21)30(32)33/h2-12,18,22-25,29H,13H2,1H3
• InChIKey: SVWCEXBIHIIPFN-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 81.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.99
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 methyl 1-chloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate?

The IUPAC name of methyl 1-chloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate (CID 3122743) is methyl 1-chloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate.

What is the SMILES notation for methyl 1-chloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate?

The canonical SMILES for methyl 1-chloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate is COC(=O)c1ccc2c(c1)C1C(Cl)C(Sc3ccccc3[N+](=O)[O-])CC1C(c1ccc(F)cc1)N2.

What is the InChIKey of methyl 1-chloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate?

The InChIKey is SVWCEXBIHIIPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN2O4S/c1-34-26(31)15-8-11-19-17(12-15)23-18(25(29-19)14-6-9-16(28)10-7-14)13-22(24(23)27)35-21-5-3-2-4-20(21)30(32)33/h2-12,18,22-25,29H,13H2,1H3.

What are the key properties of methyl 1-chloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate?

methyl 1-chloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate has a molecular weight of 512.99 g/mol, XLogP of 6.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-chloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate is sourced from PubChem (CID 3122743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).