(1S,2S,3aR,4S,9bS)-1-chloro-4-(2-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid

C25H20ClFN2O4S — CID 124766737

IUPAC(1S,2S,3aR,4S,9bS)-1-chloro-4-(2-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid
SMILESO=C(O)c1cccc2c1N[C@H](c1ccccc1F)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@H]21
InChIInChI=1S/C25H20ClFN2O4S/c26-22-20(34-19-11-4-3-10-18(19)29(32)33)12-16-21(22)14-7-5-8-15(25(30)31)24(14)28-23(16)13-6-1-2-9-17(13)27/h1-11,16,20-23,28H,12H2,(H,30,31)/t16-,20+,21-,22-,23-/m1/s1
InChIKeyPTUQDKITXDSGSS-DBBHOVQTSA-N
MW498.96 g/mol
LogP6.47
Rot. Bonds5

About (1S,2S,3aR,4S,9bS)-1-chloro-4-(2-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid

(1S,2S,3aR,4S,9bS)-1-chloro-4-(2-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid (PubChem CID 124766737) has the molecular formula C25H20ClFN2O4S and a molecular weight of 498.96 g/mol. Its IUPAC name is (1S,2S,3aR,4S,9bS)-1-chloro-4-(2-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3aR,4S,9bS)-1-chloro-4-(2-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid
PubChem CID124766737
Molecular FormulaC25H20ClFN2O4S
Molecular Weight498.96 g/mol
Exact Mass498.08
IUPAC Name(1S,2S,3aR,4S,9bS)-1-chloro-4-(2-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid
SMILESO=C(O)c1cccc2c1N[C@H](c1ccccc1F)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@H]21
InChIInChI=1S/C25H20ClFN2O4S/c26-22-20(34-19-11-4-3-10-18(19)29(32)33)12-16-21(22)14-7-5-8-15(25(30)31)24(14)28-23(16)13-6-1-2-9-17(13)27/h1-11,16,20-23,28H,12H2,(H,30,31)/t16-,20+,21-,22-,23-/m1/s1
InChIKeyPTUQDKITXDSGSS-DBBHOVQTSA-N
XLogP6.47
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.96
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

4-(3-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid
CID 3124347
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
(1S,2R,3aR,4S,9bR)-1,6-dichloro-4-(2,3-dichlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
CID 11946599
(1S,2S,3aR,4S,9bR)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4,6-dicarboxylate
CID 11920116
1-chloro-8-ethoxy-4-(2-fluorophenyl)-6-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
CID 3373508
(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
(1S,2R,3aS,4R,9bS)-8-bromo-1-chloro-4-(2-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
CID 98277451
(1R,2R,3aS,4R,9bR)-1,6-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
CID 124836791
(12R,13S,15R,16S,17S)-16-chloro-12-(2-fluorophenyl)-15-(2-nitrophenyl)sulfanyl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene
CID 124767289
[(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
[(1S,2S,3aR,4S,9bS)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone
CID 124722608
(1S,2S,3aS,4R,9bR)-1-chloro-9-nitro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid
CID 11947508

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3aR,4S,9bS)-1-chloro-4-(2-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid?
The IUPAC name of (1S,2S,3aR,4S,9bS)-1-chloro-4-(2-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid (CID 124766737) is (1S,2S,3aR,4S,9bS)-1-chloro-4-(2-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid.
What is the SMILES notation for (1S,2S,3aR,4S,9bS)-1-chloro-4-(2-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid?
The canonical SMILES for (1S,2S,3aR,4S,9bS)-1-chloro-4-(2-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid is O=C(O)c1cccc2c1N[C@H](c1ccccc1F)[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@H]21.
What is the InChIKey of (1S,2S,3aR,4S,9bS)-1-chloro-4-(2-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid?
The InChIKey is PTUQDKITXDSGSS-DBBHOVQTSA-N. The full InChI is InChI=1S/C25H20ClFN2O4S/c26-22-20(34-19-11-4-3-10-18(19)29(32)33)12-16-21(22)14-7-5-8-15(25(30)31)24(14)28-23(16)13-6-1-2-9-17(13)27/h1-11,16,20-23,28H,12H2,(H,30,31)/t16-,20+,21-,22-,23-/m1/s1.
What are the key properties of (1S,2S,3aR,4S,9bS)-1-chloro-4-(2-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid?
(1S,2S,3aR,4S,9bS)-1-chloro-4-(2-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid has a molecular weight of 498.96 g/mol, XLogP of 6.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3aR,4S,9bS)-1-chloro-4-(2-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid is sourced from PubChem (CID 124766737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).