4-(2,3-dichlorophenyl)-6-methylsulfinyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C19H17Cl2NOS — CID 166319667

IUPAC4-(2,3-dichlorophenyl)-6-methylsulfinyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCS(=O)c1cccc2c1NC(c1cccc(Cl)c1Cl)C1CC=CC21
InChIInChI=1S/C19H17Cl2NOS/c1-24(23)16-10-4-7-13-11-5-2-6-12(11)18(22-19(13)16)14-8-3-9-15(20)17(14)21/h2-5,7-12,18,22H,6H2,1H3
InChIKeyOWWSWRROIQAZBP-UHFFFAOYSA-N
MW378.32 g/mol
LogP5.56
Rot. Bonds2

About 4-(2,3-dichlorophenyl)-6-methylsulfinyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

4-(2,3-dichlorophenyl)-6-methylsulfinyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 166319667) has the molecular formula C19H17Cl2NOS and a molecular weight of 378.32 g/mol. Its IUPAC name is 4-(2,3-dichlorophenyl)-6-methylsulfinyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name4-(2,3-dichlorophenyl)-6-methylsulfinyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID166319667
Molecular FormulaC19H17Cl2NOS
Molecular Weight378.32 g/mol
Exact Mass377.04
IUPAC Name4-(2,3-dichlorophenyl)-6-methylsulfinyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCS(=O)c1cccc2c1NC(c1cccc(Cl)c1Cl)C1CC=CC21
InChIInChI=1S/C19H17Cl2NOS/c1-24(23)16-10-4-7-13-11-5-2-6-12(11)18(22-19(13)16)14-8-3-9-15(20)17(14)21/h2-5,7-12,18,22H,6H2,1H3
InChIKeyOWWSWRROIQAZBP-UHFFFAOYSA-N
XLogP5.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.32
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-(2,3-dichlorophenyl)-6-methylsulfinyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline with MolForge

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Related Compounds

(3aS,4R,9bR)-6-chloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6550130
(3aR,4S,9bR)-6-chloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6973768
(3aS,4S,9bR)-7-chloro-4-(2,3-dichlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124678009
(3aS,4S,9bS)-7-chloro-4-(2,3-dichlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40544257
7-chloro-4-(2,3-dichlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 23770632
(3aR,4S,9bS)-4-(2,3-dichlorophenyl)-6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40656079
(3aS,4S,9bS)-4-(2,3-dichlorophenyl)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 51422809
(3aS,4R,9bR)-4-(2,3-dichlorophenyl)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 100910993
(3aS,4S,9bR)-4-(2,3-dichlorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7069035
methyl (3aR,4S,9bS)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 40655194
(3aR,4S,9bR)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carbonitrile
CID 92847075
(3aR,4S,9bR)-4-(2,3-dichlorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7083513

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dichlorophenyl)-6-methylsulfinyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 4-(2,3-dichlorophenyl)-6-methylsulfinyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 166319667) is 4-(2,3-dichlorophenyl)-6-methylsulfinyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 4-(2,3-dichlorophenyl)-6-methylsulfinyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 4-(2,3-dichlorophenyl)-6-methylsulfinyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CS(=O)c1cccc2c1NC(c1cccc(Cl)c1Cl)C1CC=CC21.
What is the InChIKey of 4-(2,3-dichlorophenyl)-6-methylsulfinyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is OWWSWRROIQAZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NOS/c1-24(23)16-10-4-7-13-11-5-2-6-12(11)18(22-19(13)16)14-8-3-9-15(20)17(14)21/h2-5,7-12,18,22H,6H2,1H3.
What are the key properties of 4-(2,3-dichlorophenyl)-6-methylsulfinyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
4-(2,3-dichlorophenyl)-6-methylsulfinyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 378.32 g/mol, XLogP of 5.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dichlorophenyl)-6-methylsulfinyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 166319667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).