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

C28H30N2OS — CID 3604497

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

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3-diphenylpropanamide (PubChem CID 3604497) has the molecular formula C28H30N2OS and a molecular weight of 442.63 g/mol. Its IUPAC name is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3-diphenylpropanamide.

Molecular Properties

• Compound Name: N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3-diphenylpropanamide
• PubChem CID: 3604497
• Molecular Formula: C28H30N2OS
• Molecular Weight: 442.63 g/mol
• Exact Mass: 442.21
• IUPAC Name: N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3-diphenylpropanamide
• SMILES: CC(C)(C)C1CCc2c(sc(NC(=O)CC(c3ccccc3)c3ccccc3)c2C#N)C1
• InChI: InChI=1S/C28H30N2OS/c1-28(2,3)21-14-15-22-24(18-29)27(32-25(22)16-21)30-26(31)17-23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,21,23H,14-17H2,1-3H3,(H,30,31)
• InChIKey: IURUZMFFARXOIJ-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 52.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.63
LogP ≤ 5	6.93
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)-3,3-diphenylpropanamide?

The IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3-diphenylpropanamide (CID 3604497) is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3-diphenylpropanamide.

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

The canonical SMILES for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3-diphenylpropanamide is CC(C)(C)C1CCc2c(sc(NC(=O)CC(c3ccccc3)c3ccccc3)c2C#N)C1.

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

The InChIKey is IURUZMFFARXOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2OS/c1-28(2,3)21-14-15-22-24(18-29)27(32-25(22)16-21)30-26(31)17-23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,21,23H,14-17H2,1-3H3,(H,30,31).

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

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3-diphenylpropanamide has a molecular weight of 442.63 g/mol, XLogP of 6.93, 5 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)-3,3-diphenylpropanamide is sourced from PubChem (CID 3604497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).