(1S,2R,3aR,4S,9bR)-1-chloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid

C25H21ClN2O4S — CID 98172829

About (1S,2R,3aR,4S,9bR)-1-chloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid

(1S,2R,3aR,4S,9bR)-1-chloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid (PubChem CID 98172829) has the molecular formula C25H21ClN2O4S and a molecular weight of 480.97 g/mol. Its IUPAC name is (1S,2R,3aR,4S,9bR)-1-chloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,3aR,4S,9bR)-1-chloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid
• PubChem CID: 98172829
• Molecular Formula: C25H21ClN2O4S
• Molecular Weight: 480.97 g/mol
• Exact Mass: 480.09
• IUPAC Name: (1S,2R,3aR,4S,9bR)-1-chloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@@H](c1ccccc1)N2
• InChI: InChI=1S/C25H21ClN2O4S/c26-23-21(33-20-9-5-4-8-19(20)28(31)32)13-17-22(23)16-12-15(25(29)30)10-11-18(16)27-24(17)14-6-2-1-3-7-14/h1-12,17,21-24,27H,13H2,(H,29,30)/t17-,21-,22+,23-,24-/m1/s1
• InChIKey: GEQGUCRYYIPLPX-ASDZUOGYSA-N
• XLogP: 6.33
• TPSA: 92.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.97
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 (1S,2R,3aR,4S,9bR)-1-chloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid?

The IUPAC name of (1S,2R,3aR,4S,9bR)-1-chloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid (CID 98172829) is (1S,2R,3aR,4S,9bR)-1-chloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid.

What is the SMILES notation for (1S,2R,3aR,4S,9bR)-1-chloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid?

The canonical SMILES for (1S,2R,3aR,4S,9bR)-1-chloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid is O=C(O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@@H](c1ccccc1)N2.

What is the InChIKey of (1S,2R,3aR,4S,9bR)-1-chloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid?

The InChIKey is GEQGUCRYYIPLPX-ASDZUOGYSA-N. The full InChI is InChI=1S/C25H21ClN2O4S/c26-23-21(33-20-9-5-4-8-19(20)28(31)32)13-17-22(23)16-12-15(25(29)30)10-11-18(16)27-24(17)14-6-2-1-3-7-14/h1-12,17,21-24,27H,13H2,(H,29,30)/t17-,21-,22+,23-,24-/m1/s1.

What are the key properties of (1S,2R,3aR,4S,9bR)-1-chloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid?

(1S,2R,3aR,4S,9bR)-1-chloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid has a molecular weight of 480.97 g/mol, XLogP of 6.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3aR,4S,9bR)-1-chloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid is sourced from PubChem (CID 98172829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).