N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-nitrobenzamide

C21H23N3O3S — CID 4204491

About N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-nitrobenzamide

N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-nitrobenzamide (PubChem CID 4204491) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-nitrobenzamide.

Molecular Properties

• Compound Name: N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-nitrobenzamide
• PubChem CID: 4204491
• Molecular Formula: C21H23N3O3S
• Molecular Weight: 397.50 g/mol
• Exact Mass: 397.15
• IUPAC Name: N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-nitrobenzamide
• SMILES: CCC(C)(C)C1CCc2c(sc(NC(=O)c3ccccc3[N+](=O)[O-])c2C#N)C1
• InChI: InChI=1S/C21H23N3O3S/c1-4-21(2,3)13-9-10-14-16(12-22)20(28-18(14)11-13)23-19(25)15-7-5-6-8-17(15)24(26)27/h5-8,13H,4,9-11H2,1-3H3,(H,23,25)
• InChIKey: RZMLIZXAFVYGII-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 96.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.50
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-nitrobenzamide?

The IUPAC name of N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-nitrobenzamide (CID 4204491) is N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-nitrobenzamide.

What is the SMILES notation for N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-nitrobenzamide?

The canonical SMILES for N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-nitrobenzamide is CCC(C)(C)C1CCc2c(sc(NC(=O)c3ccccc3[N+](=O)[O-])c2C#N)C1.

What is the InChIKey of N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-nitrobenzamide?

The InChIKey is RZMLIZXAFVYGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-4-21(2,3)13-9-10-14-16(12-22)20(28-18(14)11-13)23-19(25)15-7-5-6-8-17(15)24(26)27/h5-8,13H,4,9-11H2,1-3H3,(H,23,25).

What are the key properties of N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-nitrobenzamide?

N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-nitrobenzamide has a molecular weight of 397.50 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 4204491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).