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

C25H24N2OS — CID 2399681

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

N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-diphenylpropanamide (PubChem CID 2399681) has the molecular formula C25H24N2OS and a molecular weight of 400.55 g/mol. Its IUPAC name is N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-diphenylpropanamide.

Molecular Properties

• Compound Name: N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-diphenylpropanamide
• PubChem CID: 2399681
• Molecular Formula: C25H24N2OS
• Molecular Weight: 400.55 g/mol
• Exact Mass: 400.16
• IUPAC Name: N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-diphenylpropanamide
• SMILES: C[C@H]1CCc2c(sc(NC(=O)CC(c3ccccc3)c3ccccc3)c2C#N)C1
• InChI: InChI=1S/C25H24N2OS/c1-17-12-13-20-22(16-26)25(29-23(20)14-17)27-24(28)15-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,21H,12-15H2,1H3,(H,27,28)/t17-/m0/s1
• InChIKey: UJJYAXRCCYASDK-KRWDZBQOSA-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-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-diphenylpropanamide?

The IUPAC name of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-diphenylpropanamide (CID 2399681) is N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-diphenylpropanamide.

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

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

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

The InChIKey is UJJYAXRCCYASDK-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H24N2OS/c1-17-12-13-20-22(16-26)25(29-23(20)14-17)27-24(28)15-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,21H,12-15H2,1H3,(H,27,28)/t17-/m0/s1.

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

N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-diphenylpropanamide 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-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-diphenylpropanamide is sourced from PubChem (CID 2399681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).