N-[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylacetamide

C25H24N2OS — CID 7026922

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

N-[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylacetamide (PubChem CID 7026922) has the molecular formula C25H24N2OS and a molecular weight of 400.55 g/mol. Its IUPAC name is N-[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylacetamide.

Molecular Properties

• Compound Name: N-[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylacetamide
• PubChem CID: 7026922
• Molecular Formula: C25H24N2OS
• Molecular Weight: 400.55 g/mol
• Exact Mass: 400.16
• IUPAC Name: N-[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylacetamide
• SMILES: CC[C@@H]1CCc2c(sc(NC(=O)C(c3ccccc3)c3ccccc3)c2C#N)C1
• InChI: InChI=1S/C25H24N2OS/c1-2-17-13-14-20-21(16-26)25(29-22(20)15-17)27-24(28)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,23H,2,13-15H2,1H3,(H,27,28)/t17-/m1/s1
• InChIKey: SUAOCIGMUPDMLJ-QGZVFWFLSA-N
• XLogP: 5.91
• TPSA: 52.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.55
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylacetamide (CID 7026922) is N-[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylacetamide.

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

The canonical SMILES for N-[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylacetamide is CC[C@@H]1CCc2c(sc(NC(=O)C(c3ccccc3)c3ccccc3)c2C#N)C1.

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

The InChIKey is SUAOCIGMUPDMLJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H24N2OS/c1-2-17-13-14-20-21(16-26)25(29-22(20)15-17)27-24(28)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,23H,2,13-15H2,1H3,(H,27,28)/t17-/m1/s1.

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

N-[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylacetamide has a molecular weight of 400.55 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylacetamide is sourced from PubChem (CID 7026922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).