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

C20H20ClN3O3S — CID 5211019

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

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloro-5-nitrobenzamide (PubChem CID 5211019) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloro-5-nitrobenzamide.

Molecular Properties

• Compound Name: N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloro-5-nitrobenzamide
• PubChem CID: 5211019
• Molecular Formula: C20H20ClN3O3S
• Molecular Weight: 417.92 g/mol
• Exact Mass: 417.09
• IUPAC Name: N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloro-5-nitrobenzamide
• SMILES: CC(C)(C)C1CCc2c(sc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)c2C#N)C1
• InChI: InChI=1S/C20H20ClN3O3S/c1-20(2,3)11-4-6-13-15(10-22)19(28-17(13)8-11)23-18(25)14-9-12(24(26)27)5-7-16(14)21/h5,7,9,11H,4,6,8H2,1-3H3,(H,23,25)
• InChIKey: HQGZRMDHWMCJOE-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 96.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.92
LogP ≤ 5	5.58
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-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloro-5-nitrobenzamide?

The IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloro-5-nitrobenzamide (CID 5211019) is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloro-5-nitrobenzamide.

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

The canonical SMILES for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloro-5-nitrobenzamide is CC(C)(C)C1CCc2c(sc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)c2C#N)C1.

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

The InChIKey is HQGZRMDHWMCJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-20(2,3)11-4-6-13-15(10-22)19(28-17(13)8-11)23-18(25)14-9-12(24(26)27)5-7-16(14)21/h5,7,9,11H,4,6,8H2,1-3H3,(H,23,25).

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

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloro-5-nitrobenzamide has a molecular weight of 417.92 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloro-5-nitrobenzamide is sourced from PubChem (CID 5211019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).