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

C20H20F2N2OS — CID 3336151

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

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,3-difluorobenzamide (PubChem CID 3336151) has the molecular formula C20H20F2N2OS and a molecular weight of 374.46 g/mol. Its IUPAC name is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,3-difluorobenzamide.

Molecular Properties

• Compound Name: N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,3-difluorobenzamide
• PubChem CID: 3336151
• Molecular Formula: C20H20F2N2OS
• Molecular Weight: 374.46 g/mol
• Exact Mass: 374.13
• IUPAC Name: N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,3-difluorobenzamide
• SMILES: CC(C)(C)C1CCc2c(sc(NC(=O)c3cccc(F)c3F)c2C#N)C1
• InChI: InChI=1S/C20H20F2N2OS/c1-20(2,3)11-7-8-12-14(10-23)19(26-16(12)9-11)24-18(25)13-5-4-6-15(21)17(13)22/h4-6,11H,7-9H2,1-3H3,(H,24,25)
• InChIKey: BUWOPXQBUGEAJA-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 52.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.46
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,3-difluorobenzamide (CID 3336151) is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,3-difluorobenzamide.

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

The canonical SMILES for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,3-difluorobenzamide is CC(C)(C)C1CCc2c(sc(NC(=O)c3cccc(F)c3F)c2C#N)C1.

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

The InChIKey is BUWOPXQBUGEAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2OS/c1-20(2,3)11-7-8-12-14(10-23)19(26-16(12)9-11)24-18(25)13-5-4-6-15(21)17(13)22/h4-6,11H,7-9H2,1-3H3,(H,24,25).

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

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,3-difluorobenzamide has a molecular weight of 374.46 g/mol, XLogP of 5.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 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)-2,3-difluorobenzamide is sourced from PubChem (CID 3336151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).