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

C24H22N2OS — CID 40591216

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

N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylacetamide (PubChem CID 40591216) has the molecular formula C24H22N2OS and a molecular weight of 386.52 g/mol. Its IUPAC name is N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylacetamide.

Molecular Properties

• Compound Name: N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylacetamide
• PubChem CID: 40591216
• Molecular Formula: C24H22N2OS
• Molecular Weight: 386.52 g/mol
• Exact Mass: 386.15
• IUPAC Name: N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylacetamide
• SMILES: C[C@@H]1CCc2c(sc(NC(=O)C(c3ccccc3)c3ccccc3)c2C#N)C1
• InChI: InChI=1S/C24H22N2OS/c1-16-12-13-19-20(15-25)24(28-21(19)14-16)26-23(27)22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,16,22H,12-14H2,1H3,(H,26,27)/t16-/m1/s1
• InChIKey: OAVBOSZXKMUFMO-MRXNPFEDSA-N
• XLogP: 5.52
• TPSA: 52.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.52
LogP ≤ 5	5.52
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-diphenylacetamide?

The IUPAC name of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylacetamide (CID 40591216) is N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylacetamide.

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

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

The InChIKey is OAVBOSZXKMUFMO-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H22N2OS/c1-16-12-13-19-20(15-25)24(28-21(19)14-16)26-23(27)22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,16,22H,12-14H2,1H3,(H,26,27)/t16-/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-diphenylacetamide?

N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylacetamide has a molecular weight of 386.52 g/mol, XLogP of 5.52, 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-diphenylacetamide is sourced from PubChem (CID 40591216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).