(1S,2S,3aS,4R,9bR)-4-(3-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylate

C25H19BrClN2O4S- — CID 11920107

About (1S,2S,3aS,4R,9bR)-4-(3-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylate

(1S,2S,3aS,4R,9bR)-4-(3-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylate (PubChem CID 11920107) has the molecular formula C25H19BrClN2O4S- and a molecular weight of 558.86 g/mol. Its IUPAC name is (1S,2S,3aS,4R,9bR)-4-(3-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: (1S,2S,3aS,4R,9bR)-4-(3-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylate
• PubChem CID: 11920107
• Molecular Formula: C25H19BrClN2O4S-
• Molecular Weight: 558.86 g/mol
• Exact Mass: 556.99
• IUPAC Name: (1S,2S,3aS,4R,9bR)-4-(3-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylate
• SMILES: O=C([O-])c1cccc2c1N[C@@H](c1cccc(Br)c1)[C@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@@H]21
• InChI: InChI=1S/C25H20BrClN2O4S/c26-14-6-3-5-13(11-14)23-17-12-20(34-19-10-2-1-9-18(19)29(32)33)22(27)21(17)15-7-4-8-16(25(30)31)24(15)28-23/h1-11,17,20-23,28H,12H2,(H,30,31)/p-1/t17-,20-,21-,22+,23-/m0/s1
• InChIKey: XAXWAUYMIPGHTD-MEFBHEEYSA-M
• XLogP: 5.76
• TPSA: 95.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.86
LogP ≤ 5	5.76
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 (1S,2S,3aS,4R,9bR)-4-(3-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylate?

The IUPAC name of (1S,2S,3aS,4R,9bR)-4-(3-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylate (CID 11920107) is (1S,2S,3aS,4R,9bR)-4-(3-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylate.

What is the SMILES notation for (1S,2S,3aS,4R,9bR)-4-(3-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylate?

The canonical SMILES for (1S,2S,3aS,4R,9bR)-4-(3-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylate is O=C([O-])c1cccc2c1N[C@@H](c1cccc(Br)c1)[C@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@@H]21.

What is the InChIKey of (1S,2S,3aS,4R,9bR)-4-(3-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylate?

The InChIKey is XAXWAUYMIPGHTD-MEFBHEEYSA-M. The full InChI is InChI=1S/C25H20BrClN2O4S/c26-14-6-3-5-13(11-14)23-17-12-20(34-19-10-2-1-9-18(19)29(32)33)22(27)21(17)15-7-4-8-16(25(30)31)24(15)28-23/h1-11,17,20-23,28H,12H2,(H,30,31)/p-1/t17-,20-,21-,22+,23-/m0/s1.

What are the key properties of (1S,2S,3aS,4R,9bR)-4-(3-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylate?

(1S,2S,3aS,4R,9bR)-4-(3-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylate has a molecular weight of 558.86 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3aS,4R,9bR)-4-(3-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylate is sourced from PubChem (CID 11920107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).