4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C21H21NOS — CID 4683948

IUPAC4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESC1=CC2c3ccccc3NC(c3cccc(OC4CSC4)c3)C2C1
InChIInChI=1S/C21H21NOS/c1-2-10-20-18(7-1)17-8-4-9-19(17)21(22-20)14-5-3-6-15(11-14)23-16-12-24-13-16/h1-8,10-11,16-17,19,21-22H,9,12-13H2
InChIKeyYNTGJDVQAGJDTA-UHFFFAOYSA-N
MW335.47 g/mol
LogP5.01
Rot. Bonds3

About 4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 4683948) has the molecular formula C21H21NOS and a molecular weight of 335.47 g/mol. Its IUPAC name is 4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID4683948
Molecular FormulaC21H21NOS
Molecular Weight335.47 g/mol
Exact Mass335.13
IUPAC Name4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESC1=CC2c3ccccc3NC(c3cccc(OC4CSC4)c3)C2C1
InChIInChI=1S/C21H21NOS/c1-2-10-20-18(7-1)17-8-4-9-19(17)21(22-20)14-5-3-6-15(11-14)23-16-12-24-13-16/h1-8,10-11,16-17,19,21-22H,9,12-13H2
InChIKeyYNTGJDVQAGJDTA-UHFFFAOYSA-N
XLogP5.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.47
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3aS,4R,9bS)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 6969653
N-(2,6-dimethylphenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 2972191
(3aR,4S,9bS)-N-(2-fluorophenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 126001520
(3aR,4S,9bS)-N-(4-methylphenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 126009287
(3aS,4R,9bR)-6-chloro-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 11923319
(3aS,4S,9bS)-6-chloro-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6969671
16-[4-(thietan-3-yloxy)phenyl]-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene
CID 3558473
(3aS,4R,9bR)-8-iodo-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124678109
(3aR,4R,9bS)-8-chloro-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40718484
(3aR,4R,9bS)-8-fluoro-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40718485
4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239337
(3aS,4R,9bS)-8-fluoro-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124639623

Frequently Asked Questions

What is the IUPAC name of 4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 4683948) is 4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is C1=CC2c3ccccc3NC(c3cccc(OC4CSC4)c3)C2C1.
What is the InChIKey of 4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is YNTGJDVQAGJDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NOS/c1-2-10-20-18(7-1)17-8-4-9-19(17)21(22-20)14-5-3-6-15(11-14)23-16-12-24-13-16/h1-8,10-11,16-17,19,21-22H,9,12-13H2.
What are the key properties of 4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 335.47 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 4683948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).