6-(2-ethoxyethoxy)-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C21H25NO2S — CID 17237654

IUPAC6-(2-ethoxyethoxy)-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCOCCOc1cccc2c1NC(c1ccc(C)s1)C1CC=CC21
InChIInChI=1S/C21H25NO2S/c1-3-23-12-13-24-18-9-5-8-16-15-6-4-7-17(15)21(22-20(16)18)19-11-10-14(2)25-19/h4-6,8-11,15,17,21-22H,3,7,12-13H2,1-2H3
InChIKeyQWRAQUBSEBBTRU-UHFFFAOYSA-N
MW355.50 g/mol
LogP5.30
Rot. Bonds6

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

6-(2-ethoxyethoxy)-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17237654) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is 6-(2-ethoxyethoxy)-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name6-(2-ethoxyethoxy)-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID17237654
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Name6-(2-ethoxyethoxy)-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCOCCOc1cccc2c1NC(c1ccc(C)s1)C1CC=CC21
InChIInChI=1S/C21H25NO2S/c1-3-23-12-13-24-18-9-5-8-16-15-6-4-7-17(15)21(22-20(16)18)19-11-10-14(2)25-19/h4-6,8-11,15,17,21-22H,3,7,12-13H2,1-2H3
InChIKeyQWRAQUBSEBBTRU-UHFFFAOYSA-N
XLogP5.30
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.50
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(2-ethoxyethoxy)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17238144
6-(2-ethoxyethoxy)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239140
4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 17237568
(3aR,4S,9bR)-6-ethoxy-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29146089
(3aR,4S,9bR)-6-ethoxy-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29144457
8-ethoxy-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17237539
6-ethoxy-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17236305
2-(6-butoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-6-methoxyphenol
CID 17238480
(3aR,4S,9bR)-4-(3-bromophenyl)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126161447
6,9-dimethoxy-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17237565
6,9-dimethyl-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17237557
6-butoxy-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243235

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxyethoxy)-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 6-(2-ethoxyethoxy)-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17237654) is 6-(2-ethoxyethoxy)-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 6-(2-ethoxyethoxy)-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 6-(2-ethoxyethoxy)-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CCOCCOc1cccc2c1NC(c1ccc(C)s1)C1CC=CC21.
What is the InChIKey of 6-(2-ethoxyethoxy)-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is QWRAQUBSEBBTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-3-23-12-13-24-18-9-5-8-16-15-6-4-7-17(15)21(22-20(16)18)19-11-10-14(2)25-19/h4-6,8-11,15,17,21-22H,3,7,12-13H2,1-2H3.
What are the key properties of 6-(2-ethoxyethoxy)-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
6-(2-ethoxyethoxy)-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 355.50 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethoxyethoxy)-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17237654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).