N-[(E)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-phenylsulfanylpropanamide

C29H28ClN3OS — CID 53278861

About N-[(E)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-phenylsulfanylpropanamide

N-[(E)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-phenylsulfanylpropanamide (PubChem CID 53278861) has the molecular formula C29H28ClN3OS and a molecular weight of 502.08 g/mol. Its IUPAC name is N-[(E)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-phenylsulfanylpropanamide.

Molecular Properties

• Compound Name: N-[(E)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-phenylsulfanylpropanamide
• PubChem CID: 53278861
• Molecular Formula: C29H28ClN3OS
• Molecular Weight: 502.08 g/mol
• Exact Mass: 501.16
• IUPAC Name: N-[(E)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-phenylsulfanylpropanamide
• SMILES: C/C(=N\NC(=O)C(C)Sc1ccccc1)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1Cl)N2
• InChI: InChI=1S/C29H28ClN3OS/c1-18(32-33-29(34)19(2)35-21-9-4-3-5-10-21)20-15-16-27-25(17-20)22-12-8-13-23(22)28(31-27)24-11-6-7-14-26(24)30/h3-12,14-17,19,22-23,28,31H,13H2,1-2H3,(H,33,34)/b32-18+/t19?,22-,23+,28-/m1/s1
• InChIKey: GYMBMQSAEYUVIX-NYEYXXHISA-N
• XLogP: 7.19
• TPSA: 53.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.08
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-phenylsulfanylpropanamide?

The IUPAC name of N-[(E)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-phenylsulfanylpropanamide (CID 53278861) is N-[(E)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-phenylsulfanylpropanamide.

What is the SMILES notation for N-[(E)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-phenylsulfanylpropanamide?

The canonical SMILES for N-[(E)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-phenylsulfanylpropanamide is C/C(=N\NC(=O)C(C)Sc1ccccc1)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1Cl)N2.

What is the InChIKey of N-[(E)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-phenylsulfanylpropanamide?

The InChIKey is GYMBMQSAEYUVIX-NYEYXXHISA-N. The full InChI is InChI=1S/C29H28ClN3OS/c1-18(32-33-29(34)19(2)35-21-9-4-3-5-10-21)20-15-16-27-25(17-20)22-12-8-13-23(22)28(31-27)24-11-6-7-14-26(24)30/h3-12,14-17,19,22-23,28,31H,13H2,1-2H3,(H,33,34)/b32-18+/t19?,22-,23+,28-/m1/s1.

What are the key properties of N-[(E)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-phenylsulfanylpropanamide?

N-[(E)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-phenylsulfanylpropanamide has a molecular weight of 502.08 g/mol, XLogP of 7.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-phenylsulfanylpropanamide is sourced from PubChem (CID 53278861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).