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

C22H26N4OS2 — CID 19722745

IUPAC2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1csc2c1CCC(C)C2
InChIInChI=1S/C22H26N4OS2/c1-4-26-21(18-12-28-19-11-15(3)8-9-17(18)19)24-25-22(26)29-13-20(27)23-16-7-5-6-14(2)10-16/h5-7,10,12,15H,4,8-9,11,13H2,1-3H3,(H,23,27)
InChIKeyJEHHZBPQMGEQQO-UHFFFAOYSA-N
MW426.61 g/mol
LogP5.19
Rot. Bonds6

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

2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 19722745) has the molecular formula C22H26N4OS2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
PubChem CID19722745
Molecular FormulaC22H26N4OS2
Molecular Weight426.61 g/mol
Exact Mass426.15
IUPAC Name2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1csc2c1CCC(C)C2
InChIInChI=1S/C22H26N4OS2/c1-4-26-21(18-12-28-19-11-15(3)8-9-17(18)19)24-25-22(26)29-13-20(27)23-16-7-5-6-14(2)10-16/h5-7,10,12,15H,4,8-9,11,13H2,1-3H3,(H,23,27)
InChIKeyJEHHZBPQMGEQQO-UHFFFAOYSA-N
XLogP5.19
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.61
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-(3,5-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 19722749
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
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
N-(4-ethoxyphenyl)-2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722766
2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19723060
2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 19722785
2-[[4-ethyl-5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27518214
N-(4-ethylphenyl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19723047
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722765
ethyl 2-[[2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17300689
ethyl 2-[[2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 17269253
3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole
CID 19722804

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide (CID 19722745) is 2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide is CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1csc2c1CCC(C)C2.
What is the InChIKey of 2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The InChIKey is JEHHZBPQMGEQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS2/c1-4-26-21(18-12-28-19-11-15(3)8-9-17(18)19)24-25-22(26)29-13-20(27)23-16-7-5-6-14(2)10-16/h5-7,10,12,15H,4,8-9,11,13H2,1-3H3,(H,23,27).
What are the key properties of 2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 426.61 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 19722745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).