(3aS,4S,9bS)-6-chloro-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C21H20ClNOS — CID 6969671

About (3aS,4S,9bS)-6-chloro-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4S,9bS)-6-chloro-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 6969671) has the molecular formula C21H20ClNOS and a molecular weight of 369.92 g/mol. Its IUPAC name is (3aS,4S,9bS)-6-chloro-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aS,4S,9bS)-6-chloro-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 6969671
• Molecular Formula: C21H20ClNOS
• Molecular Weight: 369.92 g/mol
• Exact Mass: 369.10
• IUPAC Name: (3aS,4S,9bS)-6-chloro-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: Clc1cccc2c1N[C@H](c1ccc(OC3CSC3)cc1)[C@H]1CC=C[C@H]21
• InChI: InChI=1S/C21H20ClNOS/c22-19-6-2-5-18-16-3-1-4-17(16)20(23-21(18)19)13-7-9-14(10-8-13)24-15-11-25-12-15/h1-3,5-10,15-17,20,23H,4,11-12H2/t16-,17-,20+/m0/s1
• InChIKey: PMSJPCTYTIHYLR-ABSDTBQOSA-N
• XLogP: 5.66
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	369.92
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bS)-6-chloro-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aS,4S,9bS)-6-chloro-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 6969671) is (3aS,4S,9bS)-6-chloro-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aS,4S,9bS)-6-chloro-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aS,4S,9bS)-6-chloro-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Clc1cccc2c1N[C@H](c1ccc(OC3CSC3)cc1)[C@H]1CC=C[C@H]21.

What is the InChIKey of (3aS,4S,9bS)-6-chloro-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is PMSJPCTYTIHYLR-ABSDTBQOSA-N. The full InChI is InChI=1S/C21H20ClNOS/c22-19-6-2-5-18-16-3-1-4-17(16)20(23-21(18)19)13-7-9-14(10-8-13)24-15-11-25-12-15/h1-3,5-10,15-17,20,23H,4,11-12H2/t16-,17-,20+/m0/s1.

What are the key properties of (3aS,4S,9bS)-6-chloro-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aS,4S,9bS)-6-chloro-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 369.92 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,9bS)-6-chloro-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 6969671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).