N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-butoxybenzamide

C26H27N3O2S — CID 5130639

About N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-butoxybenzamide

N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-butoxybenzamide (PubChem CID 5130639) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-butoxybenzamide.

Molecular Properties

• Compound Name: N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-butoxybenzamide
• PubChem CID: 5130639
• Molecular Formula: C26H27N3O2S
• Molecular Weight: 445.59 g/mol
• Exact Mass: 445.18
• IUPAC Name: N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-butoxybenzamide
• SMILES: CCCCOc1ccc(C(=O)Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)cc1
• InChI: InChI=1S/C26H27N3O2S/c1-2-3-15-31-21-11-9-20(10-12-21)25(30)28-26-23(16-27)22-13-14-29(18-24(22)32-26)17-19-7-5-4-6-8-19/h4-12H,2-3,13-15,17-18H2,1H3,(H,28,30)
• InChIKey: XKFBRTYLQSZLCJ-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 65.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.59
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-butoxybenzamide?

The IUPAC name of N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-butoxybenzamide (CID 5130639) is N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-butoxybenzamide.

What is the SMILES notation for N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-butoxybenzamide?

The canonical SMILES for N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-butoxybenzamide is CCCCOc1ccc(C(=O)Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)cc1.

What is the InChIKey of N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-butoxybenzamide?

The InChIKey is XKFBRTYLQSZLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S/c1-2-3-15-31-21-11-9-20(10-12-21)25(30)28-26-23(16-27)22-13-14-29(18-24(22)32-26)17-19-7-5-4-6-8-19/h4-12H,2-3,13-15,17-18H2,1H3,(H,28,30).

What are the key properties of N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-butoxybenzamide?

N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-butoxybenzamide has a molecular weight of 445.59 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-butoxybenzamide is sourced from PubChem (CID 5130639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).