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

C23H28N4OS2 — CID 19722748

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

N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19722748) has the molecular formula C23H28N4OS2 and a molecular weight of 440.64 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19722748
• Molecular Formula: C23H28N4OS2
• Molecular Weight: 440.64 g/mol
• Exact Mass: 440.17
• IUPAC Name: N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1-c1csc2c1CCC(C)C2
• InChI: InChI=1S/C23H28N4OS2/c1-5-27-22(18-12-29-20-11-15(3)6-8-17(18)20)25-26-23(27)30-13-21(28)24-19-9-7-14(2)10-16(19)4/h7,9-10,12,15H,5-6,8,11,13H2,1-4H3,(H,24,28)
• InChIKey: ZWVFUMSSZLKFKX-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.64
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19722748) is N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1-c1csc2c1CCC(C)C2.

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

The InChIKey is ZWVFUMSSZLKFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS2/c1-5-27-22(18-12-29-20-11-15(3)6-8-17(18)20)25-26-23(27)30-13-21(28)24-19-9-7-14(2)10-16(19)4/h7,9-10,12,15H,5-6,8,11,13H2,1-4H3,(H,24,28).

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

N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 440.64 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19722748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).