(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

C20H15ClN2O6S-2 — CID 11920116

IUPAC(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
SMILESO=C([O-])c1cccc2c1N[C@H](C(=O)[O-])[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@@H]21
InChIInChI=1S/C20H17ClN2O6S/c21-16-14(30-13-7-2-1-6-12(13)23(28)29)8-11-15(16)9-4-3-5-10(19(24)25)17(9)22-18(11)20(26)27/h1-7,11,14-16,18,22H,8H2,(H,24,25)(H,26,27)/p-2/t11-,14+,15+,16-,18+/m1/s1
InChIKeyJGVHSWXYIOECCL-ZSFFEAAKSA-L
MW446.87 g/mol
LogP1.37
Rot. Bonds5

About (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

(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 (PubChem CID 11920116) has the molecular formula C20H15ClN2O6S-2 and a molecular weight of 446.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11920116
Molecular FormulaC20H15ClN2O6S-2
Molecular Weight446.87 g/mol
Exact Mass446.04
IUPAC Name(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
SMILESO=C([O-])c1cccc2c1N[C@H](C(=O)[O-])[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@@H]21
InChIInChI=1S/C20H17ClN2O6S/c21-16-14(30-13-7-2-1-6-12(13)23(28)29)8-11-15(16)9-4-3-5-10(19(24)25)17(9)22-18(11)20(26)27/h1-7,11,14-16,18,22H,8H2,(H,24,25)(H,26,27)/p-2/t11-,14+,15+,16-,18+/m1/s1
InChIKeyJGVHSWXYIOECCL-ZSFFEAAKSA-L
XLogP1.37
TPSA135.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.87
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(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,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
(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
(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
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
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
1-chloro-6-iodo-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
CID 3120381
[(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C([O-])c1cccc2c1N[C@H](C(=O)[O-])[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@@H]21.
What is the InChIKey of (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?
The InChIKey is JGVHSWXYIOECCL-ZSFFEAAKSA-L. The full InChI is InChI=1S/C20H17ClN2O6S/c21-16-14(30-13-7-2-1-6-12(13)23(28)29)8-11-15(16)9-4-3-5-10(19(24)25)17(9)22-18(11)20(26)27/h1-7,11,14-16,18,22H,8H2,(H,24,25)(H,26,27)/p-2/t11-,14+,15+,16-,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 446.87 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11920116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).