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

C20H24N3OS+ — CID 8861285

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

N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)acetamide (PubChem CID 8861285) has the molecular formula C20H24N3OS+ and a molecular weight of 354.50 g/mol. Its IUPAC name is N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)acetamide
• PubChem CID: 8861285
• Molecular Formula: C20H24N3OS+
• Molecular Weight: 354.50 g/mol
• Exact Mass: 354.16
• IUPAC Name: N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)acetamide
• SMILES: CCc1ccc(C)[n+](CC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1
• InChI: InChI=1S/C20H23N3OS/c1-4-15-7-6-14(3)23(11-15)12-19(24)22-20-17(10-21)16-8-5-13(2)9-18(16)25-20/h6-7,11,13H,4-5,8-9,12H2,1-3H3/p+1/t13-/m0/s1
• InChIKey: UXNYXRORFXRRCI-ZDUSSCGKSA-O
• XLogP: 3.54
• TPSA: 56.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.50
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)acetamide?

The IUPAC name of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)acetamide (CID 8861285) is N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)acetamide.

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

The canonical SMILES for N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)acetamide is CCc1ccc(C)[n+](CC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1.

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

The InChIKey is UXNYXRORFXRRCI-ZDUSSCGKSA-O. The full InChI is InChI=1S/C20H23N3OS/c1-4-15-7-6-14(3)23(11-15)12-19(24)22-20-17(10-21)16-8-5-13(2)9-18(16)25-20/h6-7,11,13H,4-5,8-9,12H2,1-3H3/p+1/t13-/m0/s1.

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

N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)acetamide has a molecular weight of 354.50 g/mol, XLogP of 3.54, 4 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]-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8861285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).