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

C25H24N2OS — CID 2234711

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

N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylpropanamide (PubChem CID 2234711) has the molecular formula C25H24N2OS and a molecular weight of 400.55 g/mol. Its IUPAC name is N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylpropanamide.

Molecular Properties

• Compound Name: N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylpropanamide
• PubChem CID: 2234711
• Molecular Formula: C25H24N2OS
• Molecular Weight: 400.55 g/mol
• Exact Mass: 400.16
• IUPAC Name: N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylpropanamide
• SMILES: C[C@@H]1CCc2c(sc(NC(=O)C(C)(c3ccccc3)c3ccccc3)c2C#N)C1
• InChI: InChI=1S/C25H24N2OS/c1-17-13-14-20-21(16-26)23(29-22(20)15-17)27-24(28)25(2,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17H,13-15H2,1-2H3,(H,27,28)/t17-/m1/s1
• InChIKey: RWCJIULNZCCZHL-QGZVFWFLSA-N
• XLogP: 5.69
• TPSA: 52.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.55
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylpropanamide (CID 2234711) is N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylpropanamide.

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

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

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

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

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

N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylpropanamide has a molecular weight of 400.55 g/mol, XLogP of 5.69, 4 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-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylpropanamide is sourced from PubChem (CID 2234711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).