N-(3-acetylphenyl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H28N4O2S2 — CID 19723066

About N-(3-acetylphenyl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-acetylphenyl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19723066) has the molecular formula C24H28N4O2S2 and a molecular weight of 468.65 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-acetylphenyl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19723066
• Molecular Formula: C24H28N4O2S2
• Molecular Weight: 468.65 g/mol
• Exact Mass: 468.17
• IUPAC Name: N-(3-acetylphenyl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nnc1-c1csc2c1CCC(C)C2
• InChI: InChI=1S/C24H28N4O2S2/c1-4-10-28-23(20-13-31-21-11-15(2)8-9-19(20)21)26-27-24(28)32-14-22(30)25-18-7-5-6-17(12-18)16(3)29/h5-7,12-13,15H,4,8-11,14H2,1-3H3,(H,25,30)
• InChIKey: SVXHKMAJXFZBOU-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.65
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(3-acetylphenyl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19723066) is N-(3-acetylphenyl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(3-acetylphenyl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(3-acetylphenyl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nnc1-c1csc2c1CCC(C)C2.

What is the InChIKey of N-(3-acetylphenyl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is SVXHKMAJXFZBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S2/c1-4-10-28-23(20-13-31-21-11-15(2)8-9-19(20)21)26-27-24(28)32-14-22(30)25-18-7-5-6-17(12-18)16(3)29/h5-7,12-13,15H,4,8-11,14H2,1-3H3,(H,25,30).

What are the key properties of N-(3-acetylphenyl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(3-acetylphenyl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 468.65 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetylphenyl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19723066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).