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

C26H26N2OS — CID 51389710

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

2-benzyl-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-phenylpropanamide (PubChem CID 51389710) has the molecular formula C26H26N2OS and a molecular weight of 414.57 g/mol. Its IUPAC name is 2-benzyl-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-benzyl-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-phenylpropanamide
• PubChem CID: 51389710
• Molecular Formula: C26H26N2OS
• Molecular Weight: 414.57 g/mol
• Exact Mass: 414.18
• IUPAC Name: 2-benzyl-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-phenylpropanamide
• SMILES: C[C@@H]1CCc2sc(NC(=O)C(Cc3ccccc3)Cc3ccccc3)c(C#N)c2C1
• InChI: InChI=1S/C26H26N2OS/c1-18-12-13-24-22(14-18)23(17-27)26(30-24)28-25(29)21(15-19-8-4-2-5-9-19)16-20-10-6-3-7-11-20/h2-11,18,21H,12-16H2,1H3,(H,28,29)/t18-/m1/s1
• InChIKey: RQBPALZOXGBENM-GOSISDBHSA-N
• XLogP: 5.78
• TPSA: 52.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.57
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-benzyl-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-phenylpropanamide (CID 51389710) is 2-benzyl-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-phenylpropanamide.

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

The canonical SMILES for 2-benzyl-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-phenylpropanamide is C[C@@H]1CCc2sc(NC(=O)C(Cc3ccccc3)Cc3ccccc3)c(C#N)c2C1.

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

The InChIKey is RQBPALZOXGBENM-GOSISDBHSA-N. The full InChI is InChI=1S/C26H26N2OS/c1-18-12-13-24-22(14-18)23(17-27)26(30-24)28-25(29)21(15-19-8-4-2-5-9-19)16-20-10-6-3-7-11-20/h2-11,18,21H,12-16H2,1H3,(H,28,29)/t18-/m1/s1.

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

2-benzyl-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-phenylpropanamide has a molecular weight of 414.57 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 51389710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).