N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-iodobenzamide

C20H21IN2OS — CID 2200015

About N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-iodobenzamide

N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-iodobenzamide (PubChem CID 2200015) has the molecular formula C20H21IN2OS and a molecular weight of 464.37 g/mol. Its IUPAC name is N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-iodobenzamide.

Molecular Properties

• Compound Name: N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-iodobenzamide
• PubChem CID: 2200015
• Molecular Formula: C20H21IN2OS
• Molecular Weight: 464.37 g/mol
• Exact Mass: 464.04
• IUPAC Name: N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-iodobenzamide
• SMILES: CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccccc3I)c2C#N)C1
• InChI: InChI=1S/C20H21IN2OS/c1-20(2,3)12-8-9-13-15(11-22)19(25-17(13)10-12)23-18(24)14-6-4-5-7-16(14)21/h4-7,12H,8-10H2,1-3H3,(H,23,24)/t12-/m1/s1
• InChIKey: WYEGQOGYFJKBLH-GFCCVEGCSA-N
• XLogP: 5.63
• TPSA: 52.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.37
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-iodobenzamide (CID 2200015) is N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-iodobenzamide.

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

The canonical SMILES for N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-iodobenzamide is CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccccc3I)c2C#N)C1.

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

The InChIKey is WYEGQOGYFJKBLH-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H21IN2OS/c1-20(2,3)12-8-9-13-15(11-22)19(25-17(13)10-12)23-18(24)14-6-4-5-7-16(14)21/h4-7,12H,8-10H2,1-3H3,(H,23,24)/t12-/m1/s1.

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

N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-iodobenzamide has a molecular weight of 464.37 g/mol, XLogP of 5.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-iodobenzamide is sourced from PubChem (CID 2200015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).