4-butoxy-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide

C24H30N2O2S — CID 4117507

About 4-butoxy-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide

4-butoxy-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide (PubChem CID 4117507) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is 4-butoxy-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-butoxy-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
• PubChem CID: 4117507
• Molecular Formula: C24H30N2O2S
• Molecular Weight: 410.58 g/mol
• Exact Mass: 410.20
• IUPAC Name: 4-butoxy-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
• SMILES: CCCCOc1ccc(C(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)cc1
• InChI: InChI=1S/C24H30N2O2S/c1-5-6-13-28-18-10-7-16(8-11-18)22(27)26-23-20(15-25)19-12-9-17(24(2,3)4)14-21(19)29-23/h7-8,10-11,17H,5-6,9,12-14H2,1-4H3,(H,26,27)
• InChIKey: KKSAICFYOKWPJD-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.58
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide?

The IUPAC name of 4-butoxy-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide (CID 4117507) is 4-butoxy-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide.

What is the SMILES notation for 4-butoxy-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide?

The canonical SMILES for 4-butoxy-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide is CCCCOc1ccc(C(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)cc1.

What is the InChIKey of 4-butoxy-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide?

The InChIKey is KKSAICFYOKWPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2S/c1-5-6-13-28-18-10-7-16(8-11-18)22(27)26-23-20(15-25)19-12-9-17(24(2,3)4)14-21(19)29-23/h7-8,10-11,17H,5-6,9,12-14H2,1-4H3,(H,26,27).

What are the key properties of 4-butoxy-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide?

4-butoxy-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide has a molecular weight of 410.58 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxy-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide is sourced from PubChem (CID 4117507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).