1-[(1S,2R,3aR,4R,9bR)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-8-yl]ethanone

C26H22BrClN2O3S — CID 100860854

About 1-[(1S,2R,3aR,4R,9bR)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-8-yl]ethanone

1-[(1S,2R,3aR,4R,9bR)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-8-yl]ethanone (PubChem CID 100860854) has the molecular formula C26H22BrClN2O3S and a molecular weight of 557.90 g/mol. Its IUPAC name is 1-[(1S,2R,3aR,4R,9bR)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-8-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(1S,2R,3aR,4R,9bR)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-8-yl]ethanone
• PubChem CID: 100860854
• Molecular Formula: C26H22BrClN2O3S
• Molecular Weight: 557.90 g/mol
• Exact Mass: 556.02
• IUPAC Name: 1-[(1S,2R,3aR,4R,9bR)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-8-yl]ethanone
• SMILES: CC(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@H](c1ccc(Br)cc1)N2
• InChI: InChI=1S/C26H22BrClN2O3S/c1-14(31)16-8-11-20-18(12-16)24-19(26(29-20)15-6-9-17(27)10-7-15)13-23(25(24)28)34-22-5-3-2-4-21(22)30(32)33/h2-12,19,23-26,29H,13H2,1H3/t19-,23-,24+,25-,26+/m1/s1
• InChIKey: ZOQLLVCOPXRYKP-FRTMRTDSSA-N
• XLogP: 7.60
• TPSA: 72.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.90
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
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 1-[(1S,2R,3aR,4R,9bR)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-8-yl]ethanone?

The IUPAC name of 1-[(1S,2R,3aR,4R,9bR)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-8-yl]ethanone (CID 100860854) is 1-[(1S,2R,3aR,4R,9bR)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-8-yl]ethanone.

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

The canonical SMILES for 1-[(1S,2R,3aR,4R,9bR)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-8-yl]ethanone is CC(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@H](c1ccc(Br)cc1)N2.

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

The InChIKey is ZOQLLVCOPXRYKP-FRTMRTDSSA-N. The full InChI is InChI=1S/C26H22BrClN2O3S/c1-14(31)16-8-11-20-18(12-16)24-19(26(29-20)15-6-9-17(27)10-7-15)13-23(25(24)28)34-22-5-3-2-4-21(22)30(32)33/h2-12,19,23-26,29H,13H2,1H3/t19-,23-,24+,25-,26+/m1/s1.

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

1-[(1S,2R,3aR,4R,9bR)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-8-yl]ethanone has a molecular weight of 557.90 g/mol, XLogP of 7.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2R,3aR,4R,9bR)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-8-yl]ethanone is sourced from PubChem (CID 100860854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).