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

C26H21Cl3N2O3S — CID 98342671

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

1-[(1R,2S,3aS,4S,9bS)-1-chloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-8-yl]ethanone (PubChem CID 98342671) has the molecular formula C26H21Cl3N2O3S and a molecular weight of 547.89 g/mol. Its IUPAC name is 1-[(1R,2S,3aS,4S,9bS)-1-chloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-8-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(1R,2S,3aS,4S,9bS)-1-chloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-8-yl]ethanone
• PubChem CID: 98342671
• Molecular Formula: C26H21Cl3N2O3S
• Molecular Weight: 547.89 g/mol
• Exact Mass: 546.03
• IUPAC Name: 1-[(1R,2S,3aS,4S,9bS)-1-chloro-4-(2,4-dichlorophenyl)-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(Cl)cc1Cl)N2
• InChI: InChI=1S/C26H21Cl3N2O3S/c1-13(32)14-6-9-20-17(10-14)24-18(26(30-20)16-8-7-15(27)11-19(16)28)12-23(25(24)29)35-22-5-3-2-4-21(22)31(33)34/h2-11,18,23-26,30H,12H2,1H3/t18-,23-,24+,25-,26+/m0/s1
• InChIKey: XMQITQVBHLNMNB-LOULNAIUSA-N
• XLogP: 8.14
• TPSA: 72.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.89
LogP ≤ 5	8.14
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-[(1R,2S,3aS,4S,9bS)-1-chloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-8-yl]ethanone?

The IUPAC name of 1-[(1R,2S,3aS,4S,9bS)-1-chloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-8-yl]ethanone (CID 98342671) is 1-[(1R,2S,3aS,4S,9bS)-1-chloro-4-(2,4-dichlorophenyl)-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-[(1R,2S,3aS,4S,9bS)-1-chloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-8-yl]ethanone?

The canonical SMILES for 1-[(1R,2S,3aS,4S,9bS)-1-chloro-4-(2,4-dichlorophenyl)-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(Cl)cc1Cl)N2.

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

The InChIKey is XMQITQVBHLNMNB-LOULNAIUSA-N. The full InChI is InChI=1S/C26H21Cl3N2O3S/c1-13(32)14-6-9-20-17(10-14)24-18(26(30-20)16-8-7-15(27)11-19(16)28)12-23(25(24)29)35-22-5-3-2-4-21(22)31(33)34/h2-11,18,23-26,30H,12H2,1H3/t18-,23-,24+,25-,26+/m0/s1.

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

1-[(1R,2S,3aS,4S,9bS)-1-chloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-8-yl]ethanone has a molecular weight of 547.89 g/mol, XLogP of 8.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,2S,3aS,4S,9bS)-1-chloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-8-yl]ethanone is sourced from PubChem (CID 98342671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).