N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]octanamide

C27H37FN2O2S — CID 3626772

About N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]octanamide

N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]octanamide (PubChem CID 3626772) has the molecular formula C27H37FN2O2S and a molecular weight of 472.67 g/mol. Its IUPAC name is N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]octanamide.

Molecular Properties

• Compound Name: N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]octanamide
• PubChem CID: 3626772
• Molecular Formula: C27H37FN2O2S
• Molecular Weight: 472.67 g/mol
• Exact Mass: 472.26
• IUPAC Name: N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]octanamide
• SMILES: CCCCCCCC(=O)N(CCCC)CC(=O)N1CCc2sccc2C1c1ccc(F)cc1
• InChI: InChI=1S/C27H37FN2O2S/c1-3-5-7-8-9-10-25(31)29(17-6-4-2)20-26(32)30-18-15-24-23(16-19-33-24)27(30)21-11-13-22(28)14-12-21/h11-14,16,19,27H,3-10,15,17-18,20H2,1-2H3
• InChIKey: SVYGAXHZRXPJPL-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.67
LogP ≤ 5	6.35
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-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]octanamide?

The IUPAC name of N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]octanamide (CID 3626772) is N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]octanamide.

What is the SMILES notation for N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]octanamide?

The canonical SMILES for N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]octanamide is CCCCCCCC(=O)N(CCCC)CC(=O)N1CCc2sccc2C1c1ccc(F)cc1.

What is the InChIKey of N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]octanamide?

The InChIKey is SVYGAXHZRXPJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN2O2S/c1-3-5-7-8-9-10-25(31)29(17-6-4-2)20-26(32)30-18-15-24-23(16-19-33-24)27(30)21-11-13-22(28)14-12-21/h11-14,16,19,27H,3-10,15,17-18,20H2,1-2H3.

What are the key properties of N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]octanamide?

N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]octanamide has a molecular weight of 472.67 g/mol, XLogP of 6.35, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]octanamide is sourced from PubChem (CID 3626772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).