N-butyl-N-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]hexanamide

C25H34N2O2S — CID 7237908

About N-butyl-N-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]hexanamide

N-butyl-N-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]hexanamide (PubChem CID 7237908) has the molecular formula C25H34N2O2S and a molecular weight of 426.63 g/mol. Its IUPAC name is N-butyl-N-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]hexanamide.

Molecular Properties

• Compound Name: N-butyl-N-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]hexanamide
• PubChem CID: 7237908
• Molecular Formula: C25H34N2O2S
• Molecular Weight: 426.63 g/mol
• Exact Mass: 426.23
• IUPAC Name: N-butyl-N-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]hexanamide
• SMILES: CCCCCC(=O)N(CCCC)CC(=O)N1CCc2sccc2[C@H]1c1ccccc1
• InChI: InChI=1S/C25H34N2O2S/c1-3-5-8-13-23(28)26(16-6-4-2)19-24(29)27-17-14-22-21(15-18-30-22)25(27)20-11-9-7-10-12-20/h7,9-12,15,18,25H,3-6,8,13-14,16-17,19H2,1-2H3/t25-/m1/s1
• InChIKey: ZVMDANDBYHWQQJ-RUZDIDTESA-N
• XLogP: 5.43
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.63
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]hexanamide?

The IUPAC name of N-butyl-N-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]hexanamide (CID 7237908) is N-butyl-N-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]hexanamide.

What is the SMILES notation for N-butyl-N-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]hexanamide?

The canonical SMILES for N-butyl-N-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]hexanamide is CCCCCC(=O)N(CCCC)CC(=O)N1CCc2sccc2[C@H]1c1ccccc1.

What is the InChIKey of N-butyl-N-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]hexanamide?

The InChIKey is ZVMDANDBYHWQQJ-RUZDIDTESA-N. The full InChI is InChI=1S/C25H34N2O2S/c1-3-5-8-13-23(28)26(16-6-4-2)19-24(29)27-17-14-22-21(15-18-30-22)25(27)20-11-9-7-10-12-20/h7,9-12,15,18,25H,3-6,8,13-14,16-17,19H2,1-2H3/t25-/m1/s1.

What are the key properties of N-butyl-N-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]hexanamide?

N-butyl-N-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]hexanamide has a molecular weight of 426.63 g/mol, XLogP of 5.43, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]hexanamide is sourced from PubChem (CID 7237908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).