(1S,2R,3aR,4S,9bS)-1-chloro-8-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid

C20H19ClN2O4S — CID 6550195

IUPAC(1S,2R,3aR,4S,9bS)-1-chloro-8-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESCc1ccc2c(c1)[C@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@@H](C(=O)O)N2
InChIInChI=1S/C20H19ClN2O4S/c1-10-6-7-13-11(8-10)17-12(19(22-13)20(24)25)9-16(18(17)21)28-15-5-3-2-4-14(15)23(26)27/h2-8,12,16-19,22H,9H2,1H3,(H,24,25)/t12-,16-,17-,18-,19+/m1/s1
InChIKeyPCNNYBRPMHVQJI-FXJWEYNDSA-N
MW418.90 g/mol
LogP4.65
Rot. Bonds4

About (1S,2R,3aR,4S,9bS)-1-chloro-8-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid

(1S,2R,3aR,4S,9bS)-1-chloro-8-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid (PubChem CID 6550195) has the molecular formula C20H19ClN2O4S and a molecular weight of 418.90 g/mol. Its IUPAC name is (1S,2R,3aR,4S,9bS)-1-chloro-8-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3aR,4S,9bS)-1-chloro-8-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid
PubChem CID6550195
Molecular FormulaC20H19ClN2O4S
Molecular Weight418.90 g/mol
Exact Mass418.08
IUPAC Name(1S,2R,3aR,4S,9bS)-1-chloro-8-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESCc1ccc2c(c1)[C@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@@H](C(=O)O)N2
InChIInChI=1S/C20H19ClN2O4S/c1-10-6-7-13-11(8-10)17-12(19(22-13)20(24)25)9-16(18(17)21)28-15-5-3-2-4-14(15)23(26)27/h2-8,12,16-19,22H,9H2,1H3,(H,24,25)/t12-,16-,17-,18-,19+/m1/s1
InChIKeyPCNNYBRPMHVQJI-FXJWEYNDSA-N
XLogP4.65
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 54.65
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'}

Analyze (1S,2R,3aR,4S,9bS)-1-chloro-8-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid 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-chloro-2-(2-nitrophenyl)sulfanyl-8-phenoxy-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid
CID 5192983
(1R,2S,3aR,4R,9bS)-8-acetyl-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylate
CID 11917926
(1S,2R,3aR,4R,9bR)-1-chloro-8-[(2R)-2-methylpiperidine-1-carbonyl]-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid
CID 100879078
(1R,2S,3aR,4S,9bR)-1,6-dichloro-7-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid
CID 129449086
(1S,2S,3aR,4S,9bS)-1,6-dichloro-7-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid
CID 129449087
(12R,13S,15S,16R,17S)-16-chloro-15-(2-nitrophenyl)sulfanyl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-12-carboxylic acid
CID 51423272
1-chloro-8-ethoxy-6-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid
CID 5115417
(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,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
(1S,2R,3aS,4R,9bR)-1-chloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide
CID 124766873
(1S,2R,3aS,4S,9bR)-1-chloro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid
CID 100878634
(1S,2R,3aS,4S,9bR)-1-chloro-4-(3-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid
CID 98546458

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3aR,4S,9bS)-1-chloro-8-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid?
The IUPAC name of (1S,2R,3aR,4S,9bS)-1-chloro-8-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid (CID 6550195) is (1S,2R,3aR,4S,9bS)-1-chloro-8-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid.
What is the SMILES notation for (1S,2R,3aR,4S,9bS)-1-chloro-8-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid?
The canonical SMILES for (1S,2R,3aR,4S,9bS)-1-chloro-8-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid is Cc1ccc2c(c1)[C@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@@H](C(=O)O)N2.
What is the InChIKey of (1S,2R,3aR,4S,9bS)-1-chloro-8-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid?
The InChIKey is PCNNYBRPMHVQJI-FXJWEYNDSA-N. The full InChI is InChI=1S/C20H19ClN2O4S/c1-10-6-7-13-11(8-10)17-12(19(22-13)20(24)25)9-16(18(17)21)28-15-5-3-2-4-14(15)23(26)27/h2-8,12,16-19,22H,9H2,1H3,(H,24,25)/t12-,16-,17-,18-,19+/m1/s1.
What are the key properties of (1S,2R,3aR,4S,9bS)-1-chloro-8-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid?
(1S,2R,3aR,4S,9bS)-1-chloro-8-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid has a molecular weight of 418.90 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3aR,4S,9bS)-1-chloro-8-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid is sourced from PubChem (CID 6550195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).