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

C27H23Cl3N2O4S — CID 100868385

IUPACethyl (1S,2R,3aR,4S,9bR)-1-chloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate
SMILESCCOC(=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
InChIInChI=1S/C27H23Cl3N2O4S/c1-2-36-27(33)14-7-10-20-17(11-14)24-18(26(31-20)16-9-8-15(28)12-19(16)29)13-23(25(24)30)37-22-6-4-3-5-21(22)32(34)35/h3-12,18,23-26,31H,2,13H2,1H3/t18-,23-,24+,25-,26-/m1/s1
InChIKeyKCDKIKPDHLMOAY-ABNLYDASSA-N
MW577.92 g/mol
LogP8.12
Rot. Bonds6

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

ethyl (1S,2R,3aR,4S,9bR)-1-chloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate (PubChem CID 100868385) has the molecular formula C27H23Cl3N2O4S and a molecular weight of 577.92 g/mol. Its IUPAC name is ethyl (1S,2R,3aR,4S,9bR)-1-chloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3aR,4S,9bR)-1-chloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate
PubChem CID100868385
Molecular FormulaC27H23Cl3N2O4S
Molecular Weight577.92 g/mol
Exact Mass576.04
IUPAC Nameethyl (1S,2R,3aR,4S,9bR)-1-chloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate
SMILESCCOC(=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
InChIInChI=1S/C27H23Cl3N2O4S/c1-2-36-27(33)14-7-10-20-17(11-14)24-18(26(31-20)16-9-8-15(28)12-19(16)29)13-23(25(24)30)37-22-6-4-3-5-21(22)32(34)35/h3-12,18,23-26,31H,2,13H2,1H3/t18-,23-,24+,25-,26-/m1/s1
InChIKeyKCDKIKPDHLMOAY-ABNLYDASSA-N
XLogP8.12
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.92
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze ethyl (1S,2R,3aR,4S,9bR)-1-chloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
methyl (1R,2S,3aR,4S,9bS)-1-chloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylate
CID 124772968
1-[(1S,2R,3aR,4S,9bR)-1-chloro-4-naphthalen-1-yl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-8-yl]ethanone
CID 100876668
methyl 1-chloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate
CID 3122743
(1R,2R,3aS,4R,9bR)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
CID 98174057
(1R,2R,3aS,4R,9bS)-4-(2-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
CID 98342794
(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
[(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
1,8-dichloro-4-(3-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
CID 3115073
4-(3-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
CID 3124353
(1R,2R,3aS,4R,9bS)-4-(3-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
CID 98342886
1,8-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
CID 3121356

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,3aR,4S,9bR)-1-chloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate?
The IUPAC name of ethyl (1S,2R,3aR,4S,9bR)-1-chloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate (CID 100868385) is ethyl (1S,2R,3aR,4S,9bR)-1-chloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3aR,4S,9bR)-1-chloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate?
The canonical SMILES for ethyl (1S,2R,3aR,4S,9bR)-1-chloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate is CCOC(=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 ethyl (1S,2R,3aR,4S,9bR)-1-chloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate?
The InChIKey is KCDKIKPDHLMOAY-ABNLYDASSA-N. The full InChI is InChI=1S/C27H23Cl3N2O4S/c1-2-36-27(33)14-7-10-20-17(11-14)24-18(26(31-20)16-9-8-15(28)12-19(16)29)13-23(25(24)30)37-22-6-4-3-5-21(22)32(34)35/h3-12,18,23-26,31H,2,13H2,1H3/t18-,23-,24+,25-,26-/m1/s1.
What are the key properties of ethyl (1S,2R,3aR,4S,9bR)-1-chloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate?
ethyl (1S,2R,3aR,4S,9bR)-1-chloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate has a molecular weight of 577.92 g/mol, XLogP of 8.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3aR,4S,9bR)-1-chloro-4-(2,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate is sourced from PubChem (CID 100868385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).