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

C19H21NOS — CID 17237539

IUPAC8-ethoxy-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCOc1ccc2c(c1)C1C=CCC1C(c1ccc(C)s1)N2
InChIInChI=1S/C19H21NOS/c1-3-21-13-8-9-17-16(11-13)14-5-4-6-15(14)19(20-17)18-10-7-12(2)22-18/h4-5,7-11,14-15,19-20H,3,6H2,1-2H3
InChIKeyWOOMBYPQRVXLTI-UHFFFAOYSA-N
MW311.45 g/mol
LogP5.28
Rot. Bonds3

About 8-ethoxy-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

8-ethoxy-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17237539) has the molecular formula C19H21NOS and a molecular weight of 311.45 g/mol. Its IUPAC name is 8-ethoxy-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name8-ethoxy-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID17237539
Molecular FormulaC19H21NOS
Molecular Weight311.45 g/mol
Exact Mass311.13
IUPAC Name8-ethoxy-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCOc1ccc2c(c1)C1C=CCC1C(c1ccc(C)s1)N2
InChIInChI=1S/C19H21NOS/c1-3-21-13-8-9-17-16(11-13)14-5-4-6-15(14)19(20-17)18-10-7-12(2)22-18/h4-5,7-11,14-15,19-20H,3,6H2,1-2H3
InChIKeyWOOMBYPQRVXLTI-UHFFFAOYSA-N
XLogP5.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.45
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

8-methyl-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17237569
(4S)-4-(4-chlorophenyl)-8-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21215767
propyl 4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 17237562
8-ethoxy-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243925
N-[4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]butanamide
CID 17237678
(3aS,4R,9bR)-8-bromo-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124678056
4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-ol
CID 17242150
4-(2-ethoxyphenyl)-8-propoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242752
8-(2-ethoxyethoxy)-4-(2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241788
3-(8-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-9-ethylcarbazole
CID 17237032
N-cyclohexyl-N-methyl-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17237597
4-(2-methylphenyl)-8-(2-phenoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241778

Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 8-ethoxy-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17237539) is 8-ethoxy-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 8-ethoxy-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 8-ethoxy-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CCOc1ccc2c(c1)C1C=CCC1C(c1ccc(C)s1)N2.
What is the InChIKey of 8-ethoxy-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is WOOMBYPQRVXLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NOS/c1-3-21-13-8-9-17-16(11-13)14-5-4-6-15(14)19(20-17)18-10-7-12(2)22-18/h4-5,7-11,14-15,19-20H,3,6H2,1-2H3.
What are the key properties of 8-ethoxy-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
8-ethoxy-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 311.45 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17237539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).