[(1R,2S,3aR,4S,9bS)-1,8-dichloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone

C31H22Cl4N2O3S — CID 124774571

About [(1R,2S,3aR,4S,9bS)-1,8-dichloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone

[(1R,2S,3aR,4S,9bS)-1,8-dichloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone (PubChem CID 124774571) has the molecular formula C31H22Cl4N2O3S and a molecular weight of 644.41 g/mol. Its IUPAC name is [(1R,2S,3aR,4S,9bS)-1,8-dichloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [(1R,2S,3aR,4S,9bS)-1,8-dichloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone
• PubChem CID: 124774571
• Molecular Formula: C31H22Cl4N2O3S
• Molecular Weight: 644.41 g/mol
• Exact Mass: 642.01
• IUPAC Name: [(1R,2S,3aR,4S,9bS)-1,8-dichloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone
• SMILES: O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@H](c1ccc(Cl)cc1Cl)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@H]21
• InChI: InChI=1S/C31H22Cl4N2O3S/c32-17-10-11-19(23(34)14-17)29-21-15-26(41-25-9-5-4-8-24(25)37(39)40)28(35)27(21)20-12-18(33)13-22(30(20)36-29)31(38)16-6-2-1-3-7-16/h1-14,21,26-29,36H,15H2/t21-,26+,27-,28+,29-/m1/s1
• InChIKey: HVEKKIFYJCDJLJ-NKWMDNGJSA-N
• XLogP: 9.82
• TPSA: 72.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.41
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'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 [(1R,2S,3aR,4S,9bS)-1,8-dichloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone?

The IUPAC name of [(1R,2S,3aR,4S,9bS)-1,8-dichloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone (CID 124774571) is [(1R,2S,3aR,4S,9bS)-1,8-dichloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone.

What is the SMILES notation for [(1R,2S,3aR,4S,9bS)-1,8-dichloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone?

The canonical SMILES for [(1R,2S,3aR,4S,9bS)-1,8-dichloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone is O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@H](c1ccc(Cl)cc1Cl)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@H]21.

What is the InChIKey of [(1R,2S,3aR,4S,9bS)-1,8-dichloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone?

The InChIKey is HVEKKIFYJCDJLJ-NKWMDNGJSA-N. The full InChI is InChI=1S/C31H22Cl4N2O3S/c32-17-10-11-19(23(34)14-17)29-21-15-26(41-25-9-5-4-8-24(25)37(39)40)28(35)27(21)20-12-18(33)13-22(30(20)36-29)31(38)16-6-2-1-3-7-16/h1-14,21,26-29,36H,15H2/t21-,26+,27-,28+,29-/m1/s1.

What are the key properties of [(1R,2S,3aR,4S,9bS)-1,8-dichloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone?

[(1R,2S,3aR,4S,9bS)-1,8-dichloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone has a molecular weight of 644.41 g/mol, XLogP of 9.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3aR,4S,9bS)-1,8-dichloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone is sourced from PubChem (CID 124774571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).