5-(3-acetylphenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide

C21H24N2O2S2 — CID 18181730

About 5-(3-acetylphenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide

5-(3-acetylphenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide (PubChem CID 18181730) has the molecular formula C21H24N2O2S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 5-(3-acetylphenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-(3-acetylphenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
• PubChem CID: 18181730
• Molecular Formula: C21H24N2O2S2
• Molecular Weight: 400.57 g/mol
• Exact Mass: 400.13
• IUPAC Name: 5-(3-acetylphenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
• SMILES: CC(=O)c1cccc(Sc2ccc(C(=O)NC3C4CCN(CC4)C3C)s2)c1
• InChI: InChI=1S/C21H24N2O2S2/c1-13-20(15-8-10-23(13)11-9-15)22-21(25)18-6-7-19(27-18)26-17-5-3-4-16(12-17)14(2)24/h3-7,12-13,15,20H,8-11H2,1-2H3,(H,22,25)
• InChIKey: TXWJJICXDASKGN-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.57
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(3-acetylphenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide?

The IUPAC name of 5-(3-acetylphenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide (CID 18181730) is 5-(3-acetylphenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide.

What is the SMILES notation for 5-(3-acetylphenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide?

The canonical SMILES for 5-(3-acetylphenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide is CC(=O)c1cccc(Sc2ccc(C(=O)NC3C4CCN(CC4)C3C)s2)c1.

What is the InChIKey of 5-(3-acetylphenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide?

The InChIKey is TXWJJICXDASKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S2/c1-13-20(15-8-10-23(13)11-9-15)22-21(25)18-6-7-19(27-18)26-17-5-3-4-16(12-17)14(2)24/h3-7,12-13,15,20H,8-11H2,1-2H3,(H,22,25).

What are the key properties of 5-(3-acetylphenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide?

5-(3-acetylphenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide has a molecular weight of 400.57 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-acetylphenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide is sourced from PubChem (CID 18181730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).